2-[(2-phenylethyl)sulfanyl]pyridine-3-carboxylic acid

• ChemBase ID: 311959
• Molecular Formular: C14H13NO2S
• Molecular Mass: 259.32352
• Monoisotopic Mass: 259.06669966
• SMILES: c1(C(=O)O)c(nccc1)SCCc1ccccc1
• Canonical SMILES: OC(=O)c1cccnc1SCCc1ccccc1
• InChI: InChI=1S/C14H13NO2S/c16-14(17)12-7-4-9-15-13(12)18-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,16,17)
• InChIKey: UZERZZRWECLIKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-phenylethyl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(2-phenylethyl)sulfanyl]pyridine-3-carboxylic acid
• Synonyms: 2-[(2-phenylethyl)thio]nicotinic acid

Database IDs

• CAS Number: 496775-95-2
• MDL Number: MFCD03621206

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7026281
• LogD (pH = 7.4): 0.22230151
• Log P: 3.3903227
• Molar Refractivity: 73.6465 cm^3
• Polarizability: 28.019773 Å^3
• Polar Surface Area: 50.19 Å^2