Nicotinic acid, 2-(ethylthio)ethyl ester

HCID 34050

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Basic information

CAS: 27868-70-8
Standard SMILES: CCSCCOC(=O)c1cccnc1
InChIKey: YYHAPAOVKCWFIA-UHFFFAOYSA-N
Molecular formula: C10H13NO2S
Average molar mass: 211.28 g/mol
Monoisotopic mass: 211.06669983

Names & identifiers

Preferred name: Nicotinic acid, 2-(ethylthio)ethyl ester
IUPAC: 2-ethylsulfanylethyl pyridine-3-carboxylate

Names & synonyms

2-(Ethylthio)ethyl nicotinate27868-70-8BRN 0389736NICOTINIC ACID, 2-(ETHYLTHIO)ETHYL ESTERDTXSID401821725-22-05-00108 (Beilstein Handbook Reference)RefChem:365634DTXCID501046633-Pyridinecarboxylicacid, 2-(ethylthio)-, ethyl ester2-(ETHYLSULFANYL)ETHYL PYRIDINE-3-CARBOXYLATE

Database identifiers

CAS: 27868-70-8
PubChem CID: 34050
DTXSID: DTXSID40182172
Nikkaji: J68.302G

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 64.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 14
Formal charge: 0
Complexity: 176

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