2-(Hexadecylthio)ethyl nicotinate
Basic information
- CAS
101952-61-8- Standard SMILES
CCCCCCCCCCCCCCCCSCCOC(=O)c1cccnc1- InChIKey
NZPVJPZUSNFEJH-UHFFFAOYSA-N- Molecular formula
- C24H41NO2S
- Average molar mass
- 407.7 g/mol
- Monoisotopic mass
- 407.28580072
Names & identifiers
- Preferred name
- 2-(Hexadecylthio)ethyl nicotinate
- IUPAC
- 2-hexadecylsulfanylethyl pyridine-3-carboxylate
Names & synonyms
101952-61-8NICOTINIC ACID, 2-(HEXADECYLTHIO)ETHYL ESTER2-(Hexadecylthio)ethyl nicotinateBRN 02930452-(HEXADECYLSULFANYL)ETHYL PYRIDINE-3-CARBOXYLATEDTXSID001444133-Pyridinecarboxylic acid, 2-(hexadecylthio)ethyl ester
Database identifiers
- CAS
101952-61-8- PubChem CID
- 59172
- DTXSID
DTXSID00144413- Nikkaji
- J68.303E
Properties
Computed structural properties
- XLogP
- 9.7
- Topological polar surface area
- 64.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 20
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 351
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Compound notes
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