Nicotinic acid, 2-(propylthio)ethyl ester
Basic information
- CAS
101952-73-2- Standard SMILES
CCCSCCOC(=O)c1cccnc1- InChIKey
ONMGOZLNJYTEJK-UHFFFAOYSA-N- Molecular formula
- C11H15NO2S
- Average molar mass
- 225.31 g/mol
- Monoisotopic mass
- 225.08234989
Names & identifiers
- Preferred name
- Nicotinic acid, 2-(propylthio)ethyl ester
- IUPAC
- 2-propylsulfanylethyl pyridine-3-carboxylate
- English name
- 2-propylsulfanylethyl pyridine-3-carboxylate
- Molecular formula
- C11H15NO2S
- Molecular weight
- 0
Names & synonyms
101952-73-2NICOTINIC ACID, 2-(PROPYLTHIO)ETHYL ESTER2-propylsulfanylethyl pyridine-3-carboxylate2-(Propylthio)ethyl nicotinateBRN 01601402-(PROPYLSULFANYL)ETHYL PYRIDINE-3-CARBOXYLATEDTXSID101444243-Pyridinecarboxylic acid, 2-(propylthio)ethyl ester
Database identifiers
- CAS
101952-73-2- PubChem CID
- 59185
- DTXSID
DTXSID10144424- Nikkaji
- J68.320E
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 64.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 187
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Compound notes
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