4-[(pyridin-2-ylsulfanyl)methyl]benzoic acid

• ChemBase ID: 311828
• Molecular Formular: C13H11NO2S
• Molecular Mass: 245.29694
• Monoisotopic Mass: 245.0510496
• SMILES: C(=O)(c1ccc(CSc2ncccc2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)CSc1ccccn1
• InChI: InChI=1S/C13H11NO2S/c15-13(16)11-6-4-10(5-7-11)9-17-12-3-1-2-8-14-12/h1-8H,9H2,(H,15,16)
• InChIKey: WVJPZRUUOGYPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(pyridin-2-ylsulfanyl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(pyridin-2-ylsulfanyl)methyl]benzoic acid
• Synonyms: 4-[(pyridin-2-ylthio)methyl]benzoic acid

Database IDs

• CAS Number: 82145-80-0
• MDL Number: MFCD01460018

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.808913
• LogD (pH = 7.4): 0.13762373
• Log P: 2.8977983
• Molar Refractivity: 68.8915 cm^3
• Polarizability: 26.243887 Å^3
• Polar Surface Area: 50.19 Å^2