Nicotinic acid, 2-(hexylthio)ethyl ester
Basic information
- CAS
101952-62-9- Standard SMILES
CCCCCCSCCOC(=O)c1cccnc1- InChIKey
VLJAYAMTEKTAMW-UHFFFAOYSA-N- Molecular formula
- C14H21NO2S
- Average molar mass
- 267.39 g/mol
- Monoisotopic mass
- 267.12930009
Names & identifiers
- Preferred name
- Nicotinic acid, 2-(hexylthio)ethyl ester
- IUPAC
- 2-hexylsulfanylethyl pyridine-3-carboxylate
Names & synonyms
2-(Hexylthio)ethyl nicotinate101952-62-9NICOTINIC ACID, 2-(HEXYLTHIO)ETHYL ESTERDTXSID60144414RefChem:365636DTXCID00669052-(hexylsulfanyl)ethyl pyridine-3-carboxylate3-Pyridinecarboxylicacid, 2-(hexylthio)ethyl ester3-Pyridinecarboxylic acid, 2-(hexylthio)ethyl ester
Database identifiers
- CAS
101952-62-9- PubChem CID
- 59173
- DTXSID
DTXSID60144414- Nikkaji
- J68.305A
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 64.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 224
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Compound notes
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