2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine-3-carboxylic acid

• ChemBase ID: 311280
• Molecular Formular: C15H13NO2S
• Molecular Mass: 271.33422
• Monoisotopic Mass: 271.06669966
• SMILES: c1(C(=O)O)c(nccc1)SC/C=C/c1ccccc1
• Canonical SMILES: OC(=O)c1cccnc1SC/C=C/c1ccccc1
• InChI: InChI=1S/C15H13NO2S/c17-15(18)13-9-4-10-16-14(13)19-11-5-8-12-6-2-1-3-7-12/h1-10H,11H2,(H,17,18)/b8-5+
• InChIKey: QJXFXWNDLUHFEU-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[(2E)-3-phenylprop-2-en-1-yl]thio}nicotinic acid

Database IDs

• CAS Number: 324779-96-6
• MDL Number: MFCD01795583

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0227673
• LogD (pH = 7.4): 0.5430914
• Log P: 3.7177472
• Molar Refractivity: 79.2101 cm^3
• Polarizability: 29.77232 Å^3
• Polar Surface Area: 50.19 Å^2