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Example SMILES Notations
|
Alkanes |
|
Methane |
C |
|
Ethane |
CC |
|
Propane |
CCC |
|
n-Butane |
CCCC |
|
2-Methylpropane |
CC(C)C |
|
n-Pentane |
CCCCC |
|
2-Methylbutane |
CC(C)CC |
|
2,2-Dimethylpropane |
CC(C)(C)C |
|
n-Hexane |
CCCCCC |
|
2-Methylpentane |
CC(C)CCC |
|
3-Methylpentane |
CCC(C)CC |
|
2,2-Dimethylbutane |
CC(C)(C)CC |
|
2,3-Dimethylbutane |
CC(C)C(C)C |
|
n-Heptane |
CCCCCCC |
|
2,4-Dimethylpentane |
CC(C)CC(C)C |
|
2,2,3-Trimethylbutane |
CC(C)(C)C(C)C |
|
n-Octane |
CCCCCCCC |
|
2,2,4-Trimethylpentane |
CC(C)(C)CC(C)C |
|
2,2,3,3-Tetramethylbutane |
CC(C)(C)C(C)(C)C |
|
Cyclopropane |
C1CC1 |
|
Cyclobutane |
C1CCC1 |
|
Cyclopentane |
C1CCCC1 |
|
Cyclohexane |
C1CCCCC1 |
|
Methylcyclohexane |
CC1CCCCC1 |
|
Cycloheptane |
C1CCCCCC1 |
|
Isopropylcyclopropane |
C1CC1C(C)C |
|
Cyclooctane |
C1CCCCCCC1 |
|
1,1,3-Trimethylcyclohexane |
CC1(C)CC(C)CCC1 |
|
Bicyclo[2.2.1]heptane |
C1CC2CC1CC2 |
|
Bicyclo[2.2.2]octane |
C1CC2CCC1CC2 |
|
Bicyclo[3.3.0]octane |
C1CC2CCCC2C1 |
|
cis-Bicyclo[4.3.0]nonane |
C1CCC2CCCC2C1 |
|
trans-Bicyclo[4.3.0]nonane |
C1CCC2CCCC2C1 |
|
cis-Bicyclo[4.4.0]decane |
C1CC2CCCCC2CC1 |
|
trans-Bicyclo[4.4.0]decane |
C1CC2CCCCC2CC1 |
| |
|
Haloalkanes |
|
Fluoromethane |
CF |
|
Chloromethane |
CCL |
|
Bromomethane |
CBr |
|
Iodomethane |
CI |
|
Difluoromethane |
C(F)F |
|
Chlorofluoromethane |
C(CL)F |
|
Dichloromethane |
C(CL)CL |
|
Dibromomethane |
BrCBr |
|
Trifluoromethane |
C(F)(F)F |
|
Chlorodifluoromethane |
C(CL)(F)F |
|
Dichlorofluoromethane |
C(CL)(CL)F |
|
Trichloromethane
(chloroform) |
C(CL)(CL)CL |
|
Bromodifluoromethane |
C(F)(F)Br |
|
Fluoroethane |
CCF |
|
Chloroethane |
CCCL |
|
Bromoethane |
CCBr |
|
1,1-Difluoroethane |
CC(F)F |
|
1,2-Difluoroethane |
FCCF |
|
1,1-Dichloroethane |
CC(CL)CL |
|
1,2-Dichloroethane |
CLCCCL |
|
1,1-Dibromoethane |
CC(Br)Br |
|
1,2-Dibromoethane |
BrCCBr |
|
1,1,1-Trifluoroethane |
CC(F)(F)F |
|
1,1,2-Trifluoroethane |
FCC(F)F |
|
1-Chloro-1,1-difluoroethane |
CC(CL)(F)F |
|
1,1-Dichloro-1-fluoroethane |
CC(F)(CL)CL |
|
1,1,1-Trichloroethane |
CC(CL)(CL)CL |
|
1,1,2-Trichloroethane |
CLCC(CL)CL |
|
1,1,1,2-Tetrafluoroethane |
FCC(F)(F)F |
|
1,1,2,2-Tetrafluoroethane |
FC(F)C(F)F |
|
1-Chloro-2,2,2-trifluoroethane |
CLCC(F)(F)F |
|
1,2-Dichloro-2,2-difluoroethane |
CLCC(CL)(F)F |
|
1,1,2,2-Tetrachloroethane |
C(CL)(CL)C(CL)CL |
|
1,2,2,2-Tetrachloroethane |
C(CL)C(CL)(CL)CL |
|
1,1,1-Trifluoro-2-bromoethane |
C(F)(F)(F)CBr |
|
1-Chloropropane |
CCCCL |
|
2-Chloropropane |
CC(CL)C |
|
1-Bromopropane |
CCCBr |
|
2-Bromopropane |
CC(Br)C |
|
1,3-Dichloropropane |
CLCCCCL |
|
1,1-Dichloro-1,2,2-trifluoropropane |
CC(F)(F)C(F)(CL)CL |
|
t-Butyl chloride |
CC(C)(C)CL |
|
1,2-Dibromo-3-chloropropane |
BrCC(Br)CCL |
|
1-Chlorobutane |
CCCCCL |
|
2-Chlorobutane |
CC(CL)CC |
|
2,3-Dichlorobutane |
CC(CL)C(CL)C |
|
1-Bromobutane |
CCCCBr |
|
1-Chloropentane |
CCCCCCL |
|
1-Chlorohexane |
CCCCCCCL |
|
1-Bromopentane |
CCCCCBr |
|
1-Bromohexane |
CCCCCCBr |
|
HFC-227ea (heptafluoropropane) |
C(F)(F)(F)C(F)C(F)(F)F |
|
HFC-236ea (hexafluoropropane) |
C(F)(F)(F)C(F)C(F)F |
|
HFC-245ea (pentafluoropropane) |
C(F)(F)C(F)(F)CF |
| |
|
Aldehydes |
|
Formaldehyde |
C=O |
|
Acetaldehyde |
CC=O |
|
Propanal |
CCC=O |
|
Butanal |
CCCC=O |
|
2-Methyl-1-propanal |
CC(C)C=O |
|
Pentanal |
CCCCC=O |
|
3-Methyl-1-butanal |
CC(C)CC=O |
|
2,2-Dimethyl-1-propanal |
CC(C)(C)C=O |
|
Benzaldehyde |
c1ccccc1C=O |
|
Acrolein |
C=CC=O |
|
Methacrolein |
C=C(C)C=O |
|
trans-Crotonaldehyde |
CC=CC=O |
|
Trichloroacetaldehyde |
C(CL)(CL)(CL)C=O |
|
Trifluoroacetaldehyde |
C(F)(F)(F)C=O |
|
Chlorodifluoroacetaldehyde |
C(F)(F)(CL)C=O |
|
Chloroacetaldehyde |
C(CL)C=O |
|
Dichloroacetaldehyde |
C(CL)(CL)C=O |
|
Acetyl chloride |
CC(=O)CL |
|
Glycolaldehyde |
OCC=O |
| |
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Ketones |
|
Acetone |
CC(=O)C |
|
2-Butanone |
CC(=O)CC |
|
2-Pentanone |
CC(=O)CCC |
|
3-Pentanone |
CCC(=O)CC |
|
2-Hexanone |
CC(=O)CCCC |
|
3-Hexanone |
CCC(=O)CCC |
|
2-Heptanone |
CC(=O)CCCCC |
|
3,3-Dimethyl-2-butanone |
CC(=O)C(C)(C)C |
|
2,4-Dimethyl-3-pentanone |
CC(C)C(=O)C(C)C |
|
4-Methyl-2-pentanone |
CC(=O)CC(C)C |
|
2,6-Dimethyl-4-heptanone |
CC(C)CC(=O)CC(C)C |
|
Methyl vinyl ketone |
C=CC(=O)C |
|
Ketene |
C=C=O |
|
Methyl ketene |
CC=C=O |
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Ethyl ketene |
CCC=C=O |
|
Cyclobutanone |
C1C(=O)CC1 |
|
Cyclopentanone |
C1C(=O)CCC1 |
|
Cyclohexanone |
C1C(=O)CCCC1 |
|
2,4-Pentanedione |
CC(=O)CC(=O)C |
|
2,5-Hexanedione |
CC(=O)CCC(=O)C |
|
Hydroxyacetone |
OCC(=O)C |
|
Methoxyacetone |
COCC(=O)C |
|
1,1,1-Trifluoroacetone |
CC(=O)C(F)(F)F |
|
4-Hydroxy-4-methyl-2-pentanone |
CC(=O)CC(C)(O)C |
|
3H-Furan-2-one |
O=C1OC=CC1 |
| |
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Dicarbonyls |
|
cis-3-Hexene-2,5-dione |
CC(=O)C=CC(=O)C |
|
trans-3-Hexene-2,5-dione |
CC(=O)C=CC(=O)C |
|
Glyoxal |
O=CC=O |
|
Methylglyoxal |
O=C(C)C=O |
|
Diacetyl |
CC(=O)C(=O)C |
|
Maleic anhydride |
O=C1OC(=O)C=C1 |
| |
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Alcohols |
|
Methanol |
CO |
|
Ethanol |
CCO |
|
1-Propanol |
CCCO |
|
2-Propanol |
CC(O)C |
|
1-Butanol |
CCCCO |
|
2-Butanol |
CCC(O)C |
|
2-Methyl-2-propanol |
CC(O)(C)C |
|
1-Pentanol |
CCCCCO |
|
2-Pentanol |
CC(O)CCC |
|
3-Pentanol |
CCC(O)CC |
|
Cyclopentanol |
OC1CCCC1 |
|
3-Methyl-2-butanol |
CC(O)C(C)C |
|
2,2-Dimethylpropanol |
OCC(C)(C)C |
|
1-Hexanol |
CCCCCCO |
|
2-Hexanol |
CC(O)CCCC |
|
2-Methyl-3-buten-2-ol |
CC(O)(C)C=C |
|
2-Ethoxyethanol |
CCOCCO |
|
2-Butoxyethanol |
CCCCOCCO |
|
2-Chloroethanol |
CLCCO |
|
2,2,2-Trichloroethanol |
OCC(CL)(CL)CL |
|
2,2,2-Trifluoroethanol |
OCC(F)(F)F |
| |
|
Glycols |
|
1,2-Ethanediol |
OCCO |
|
1,2-Propanediol |
OCC(O)C |
|
Dihydroxyethylether |
OCCOCCO |
| |
|
Ethers |
|
Dimethyl ether |
COC |
|
Diethyl ether |
CCOCC |
|
Di-n-propyl ether |
CCCOCCC |
|
Methyl t-butyl ether |
COC(C)(C)(C) |
|
Vinyl methyl ether |
C=COC |
|
1,3,5-Trioxane |
C1OCOCO1 |
|
Methyl n-butyl ether |
COCCCC |
|
Trimethylene oxide |
O1CCC1 |
|
Tetrahydrofuran |
O1CCCC1 |
|
alpha-Methyltetrahydrofuran |
CC1OCCC1 |
|
Tetrahydropyran |
O1CCCCC1 |
|
Oxepane (hexamethylene
oxide) |
O1CCCCCC1 |
|
1,3-Dioxane |
O1COCCC1 |
|
1,4-Dioxane |
O1CCOCC1 |
|
4-Methyl-1,3-dioxane |
O1COC(C)CC1 |
|
1,8-Cineole |
C1CC2C(C)(C)OC1(C)CC2 |
|
1,1-Dimethoxyethane |
CC(OC)OC |
|
Diethoxymethane |
CCOCOCC |
|
2,2-Dimethoxypropane |
CC(OC)(OC)C |
|
1,2-Dimethoxypropane |
COCC(OC)C |
| |
|
Furans |
|
Furan |
O1C=CC=C1 |
|
2-Methylfuran |
O1C(C)=CC=C1 |
|
3-Methylfuran |
O1C=C(C)C=C1 |
|
2,5-Dimethylfuran |
O1C(C)=CC=C1C |
|
2-Ethylfuran |
O1C=CC=C1CC |
|
Furan-2-aldehyde |
O1C=CC=C1C=O |
|
Furan-3-aldehyde |
O1C=C(C=O)C=C1 |
|
5-Methylfurfural |
O1C(C)=CC=C1C=O |
| |
|
Halogenated Ethers |
|
Enflurane |
C(F)(F)OC(F)(F)C(F)CL |
|
Isoflurane |
C(F)(F)OC(CL)C(F)(F)F |
|
Sevoflurane |
C(F)OC(C(F)(F)F)C(F)(F)F |
|
Di(difluoromethyl)
ether |
C(F)(F)OC(F)F |
|
2-Chloroethyl methyl
ether |
COCCCL |
|
2,2-Dichloroethyl
methyl ether |
COCC(CL)CL |
|
2-Bromoethyl methyl
ether |
COCCBr |
| |
|
Epoxides |
|
Ethylene oxide |
C1OC1 |
|
Propylene oxide |
C1OC1C |
|
1,2-Butylene oxide |
C1OC1CC |
|
1-Chloro-2,3-epoxypropane |
C1OC1CCL |
| |
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Acids |
|
Formic acid |
C(=O)O |
|
Acetic acid |
CC(=O)O |
|
Propionic acid |
CCC(=O)O |
|
Isobutyric acid |
C(C)(C)C(=O)O |
|
Trifluoroacetic acid |
C(F)(F)(F)C(=O)O |
| |
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Esters |
|
Methyl acetate |
CC(=O)OC |
|
Ethyl acetate |
CC(=O)OCC |
|
n-Propyl acetate |
CC(=O)OCCC |
|
sec-Butyl acetate |
CC(=O)OC(C)CC |
|
iso-Propyl acetate |
CC(=O)OC(C)(C) |
|
n-Butyl acetate |
CC(=O)OCCCC |
|
tert-Butyl acetate |
CC(=O)OC(C)(C)C |
|
n-Pentyl acetate |
CC(=O)OCCCCC |
|
Ethoxyethyl acetate |
CC(=O)OCCOCC |
|
Methyl propionate |
CCC(=O)OC |
|
Ethyl propionate |
CCC(=O)OCC |
|
Methyl butyrate |
CCCC(=O)OC |
|
Ethyl butyrate |
CCCC(=O)OCC |
|
Methyl formate |
C(=O)OC |
|
Ethyl formate |
C(=O)OCC |
|
n-Propyl formate |
C(=O)OCCC |
|
Vinyl acetate |
CC(=O)OC=C |
|
Methyl methacrylate |
C=C(C)C(=O)OC |
|
Ethyl acrylate |
C=CC(=O)OCC |
| |
|
Hydroperoxides |
|
Methyl hydroperoxide |
COO |
|
tert-Butyl
hydroperoxide |
C(C)(C)(C)OO |
| |
|
Alkenes |
|
Ethylene |
C=C |
|
Propylene |
CC=C |
|
1-Butene |
CCC=C |
|
1-Pentene |
CCCC=C |
|
3-Methyl-1-butene |
C=CC(C)C |
|
3,3-Dimethyl-1-butene |
C=CC(C)(C)C |
|
2-Methylpropene |
C=C(C)C |
|
2-Methyl-2-butene |
CC(C)=CC |
|
cis-2-Butene |
CC=CC |
|
trans-2-Butene |
CC=CC |
|
2,3-Dimethyl-2-butene |
CC(C)=C(C)C |
|
2-Methyl-1-pentene |
C=C(C)CCC |
|
cis-2-Pentene |
CC=CCC |
|
trans-2-Pentene |
CC=CCC |
|
Cyclopentene |
C1=CCCC1 |
|
Cyclohexene |
C1=CCCCC1 |
|
Cycloheptene |
C1=CCCCCC1 |
|
1-Methylcyclohexene |
CC1=CCCCC1 |
|
Propadiene |
C=C=C |
|
1,3-Butadiene |
C=CC=C |
|
1,2-Butadiene |
C=C=CC |
|
1,2-Pentadiene |
C=C=CCC |
|
3-Methyl-1,2-butadiene |
C=C=C(C)C |
|
cis-1,3-Pentadiene |
C=CC=CC |
|
2-Methyl-1,3-butadiene |
C=C(C)C=C |
|
2,3-Dimethyl-1,3-butadiene |
C=C(C)C(C)=C |
|
trans-1,3-Hexadiene |
C=CC=CCC |
|
1,4-Pentadiene |
C=CCC=C |
|
2-Methyl-1,3-pentadiene |
C=C(C)C=CC |
|
4-Methyl-1,3-pentadiene |
C=CC=C(C)C |
|
cis-2,4-Hexadiene |
CC=CC=CC |
|
trans-2,4-Hexadiene |
CC=CC=CC |
|
2,5-Dimethyl-2,4-hexadiene |
CC(C)=CC=C(C)C |
|
1,3-Cyclohexadiene |
C1=CC=CCC1 |
|
1,3-Cycloheptadiene |
C1=CC=CCCC1 |
|
1,4-Cyclohexadiene |
C1=CCC=CC1 |
|
1,3,5-Cycloheptatriene |
C1=CC=CC=CC1 |
|
cis-1,3,5-Hexatriene |
C=CC=CC=C |
|
trans-1,3,5-Hexatriene |
C=CC=CC=C |
|
3,7-Dimethyl-1,3,6-octatriene |
C=CC(C)=CCC=C(C)C |
|
3-Methylene-7-methyl-1,6-octadiene |
C=CC(=C)CCC=C(C)C |
|
(myrcene) |
|
Bicyclo[2.2.1]-2-heptene |
C1=CC2CC1CC2 |
|
Bicyclo[2.2.1]-2,5-heptadiene |
C1=CC2CC1C=C2 |
|
Bicyclo[2.2.2]-2-octene |
C1=CC2CCC1CC2 |
|
à-Pinene |
CC1=CCC2CC1C2(C)(C) |
|
á-Pinene |
C=C1CCC2CC1C2(C)(C) |
|
d-Limonene |
CC1=CCC(C(=C)(C))CC1 |
|
delta-Carene |
C1=C(C)CC(C2(C)(C))C2C1 |
|
ë-Terpinene |
C1=C(C)CC=C(C(C)(C))C1 |
|
à-Terpinene |
CC1=CC=C(C(C)(C))CC1 |
|
à-Phellandrene |
C1=CC(C)=CCC1C(C)(C) |
|
á-Phellandrene |
C=C1C=CC(C(C)(C))CC1 |
|
Terpinolene |
CC1=CCC(=C(C)(C))CC1 |
|
Carvomethene |
CC1=CCC(C(C)(C))CC1 |
|
2-Carene |
CC1=CC2C(C)(C)C2CC1 |
|
Camphene |
C(C(CC1C2)C2)(C1(C)C)=C |
|
Sabinene |
C=C1C(C2)C2(C(C)C)CC1 |
| |
|
Alkynes |
|
Acetylene |
C#C |
|
Propyne |
CC#C |
|
1-Butyne |
CCC#C |
|
2-Butyne |
CC#CC |
|
Diacetylene |
C#CC#C |
| |
|
Haloalkenes |
|
Vinyl fluoride |
C=CF |
|
Vinyl chloride |
C=CCL |
|
Vinyl bromide |
C=CBr |
|
1,1-Difluoroethene |
C=C(F)F |
|
1,1-Dichloroethene |
C=C(CL)CL |
|
cis-1,2-Dichloroethene |
CLC=CCL |
|
trans-1,2-Dichloroethene |
CLC=CCL |
|
Trichloroethylene |
C(CL)=C(CL)CL |
|
Tetrachloroethylene |
C(CL)(CL)=C(CL)CL |
|
Chlorotrifluoroethene |
C(F)(F)=C(F)CL |
| |
|
Sulfur Compounds |
|
Methanethiol |
CS |
|
Ethanethiol |
CCS |
|
1-Propanethiol |
CCCS |
|
2-Propanethiol |
CC(S)C |
|
1-Butanethiol |
CCCCS |
|
Dimethyl sulfide |
CSC |
|
Diethyl sulfide |
CCSCC |
|
Ethyl methyl sulfide |
CCSC |
|
Di-n-propyl sulfide |
CCCSCCC |
|
Di-n-butyl sulfide |
CCCCSCCCC |
|
Tetrahydrothiophene (thiophane) |
S1CCCC1 |
|
Dimethyl disulfide |
CSSC |
|
Thiophene (thiofuran) |
S1C=CC=C1 |
|
Dimethyl sulfoxide |
CS(=O)C |
|
Diethyl sulfate |
CCOS(=O)(=O)OCC |
|
Dimethyl sulfate |
COS(=O)(=O)OC |
| |
|
Nitrogen Compounds |
|
Methylamine |
CN |
|
Ethylamine |
CCN |
|
Dimethylamine |
CNC |
|
Trimethylamine |
CN(C)C |
|
Aziridine |
C1NC1 |
|
Methyl hydrazine |
CNN |
|
Diethylhydroxylamine |
| | |
