SMILES Notations for Chemical Compounds
Basic Compounds
- Methane (CH₄):
C - Ammonia (NH₃):
N - Water (H₂O):
O - Carbon dioxide (CO₂):
O=C=O - Boron trifluoride (BF₃):
B(F)(F)F
Hydrocarbons
- Ethane (C₂H₆):
CC - Ethene/Ethylene (C₂H₄):
C=C - Ethyne/Acetylene (C₂H₂):
C#C - Propane (C₃H₈):
CCC - Propene (C₃H₆):
CC=C - Propyne (C₃H₄):
C#CC - Cyclopropane:
C1CC1
Aromatics
- Benzene (C₆H₆):
c1ccccc1 or C1=CC=CC=C1 - Furan:
c1ccoc1 or C1=CC=CO1 - Thiophene:
c1ccsc1 or C1=CC=CS1 - Pyrrole:
c1ccnc1 or C1=CC=CN1 - Imidazole:
c1cnc[nH]1 or C1=CN=CN1
Functional Groups
- Methanol (CH₃OH):
CO - Ethanol (C₂H₅OH):
CCO - Formaldehyde (CH₂O):
C=O - Acetic acid (CH₃COOH):
CC(=O)O - Acetate anion:
CC(=O)[O-] - Methyl amine (CH₃NH₂):
CN - Dimethyl ether (CH₃OCH₃):
COC
Resonance Structures
- Carboxylate:
[O-]C=O <-> O=C[O-] (SMILES: CC(=O)[O-]) - Acyl groups:
RC=O (SMILES varies by R group)
Complex Structures
- Chloroethane (C₂H₅Cl):
CCCl - Formamide (HCONH₂):
C(=O)N - Acetamide (CH₃CONH₂):
CC(=O)N - Cyclohexane:
C1CCCCC1 - Cyclohexene:
C1=CCCCC1
Specific Molecules from Notes
- Methyl fluoride (CH₃F):
CF - Ethyl chloride (C₂H₅Cl):
CCCl - Dimethylamine ((CH₃)₂NH):
CNC - Trimethylamine ((CH₃)₃N):
CN(C)C - Formic acid (HCOOH):
C(=O)O - Propanal (CH₃CH₂CHO):
CCC=O - Acetone ((CH₃)₂CO):
CC(=O)C - 2-methylpropene:
CC(C)=C - Benzoic acid:
c1ccccc1C(=O)O - Phenol:
c1ccccc1O - Nitromethane (CH₃NO₂):
C[N+](=O)[O-] - Allyl group (CH₂=CHCH₂-):
C=CC - Cyclopentane:
C1CCCC1 - Pyridine:
c1ccncc1