Nicotinic acid, 2-((3-pyridylmethyl)thio)ethyl ester

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Basic information

CAS: 101952-74-3
Standard SMILES: O=C(OCCSCc1cccnc1)c1cccnc1
InChIKey: TWRHWXDYSHWBEW-UHFFFAOYSA-N
Molecular formula: C14H14N2O2S
Average molar mass: 274.34 g/mol
Monoisotopic mass: 274.07759887

Names & identifiers

Preferred name: Nicotinic acid, 2-((3-pyridylmethyl)thio)ethyl ester
IUPAC: 2-(pyridin-3-ylmethylsulfanyl)ethyl pyridine-3-carboxylate

Names & synonyms

101952-74-3BRN 0236527NICOTINIC ACID, 2-((3-PYRIDYLMETHYL)THIO)ETHYL ESTER2-((3-Pyridinylmethyl)thio)ethyl nicotinateDTXSID701444254-22-00-00372 (Beilstein Handbook Reference)RefChem:365625DTXCID90669162-((pyridin-3-ylmethyl)thio)ethyl nicotinate2-{[(pyridin-3-yl)methyl]sulfanyl}ethyl pyridine-3-carboxylate

Database identifiers

CAS: 101952-74-3
PubChem CID: 59186
DTXSID: DTXSID70144425
Nikkaji: J68.321C

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 77.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 19
Formal charge: 0
Complexity: 276

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Compound notes

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