2-(benzylsulfanyl)pyridine-3-carboxylic acid

• ChemBase ID: 90876
• Molecular Formular: C13H11NO2S
• Molecular Mass: 245.29694
• Monoisotopic Mass: 245.0510496
• SMILES: n1c(c(ccc1)C(=O)O)SCc1ccccc1
• Canonical SMILES: OC(=O)c1cccnc1SCc1ccccc1
• InChI: InChI=1S/C13H11NO2S/c15-13(16)11-7-4-8-14-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)
• InChIKey: OJNZDGDYAXCHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(benzylsulfanyl)pyridine-3-carboxylic acid
• Synonyms: 2-Thiobenzypyridine-3-carboxylic acid; 2-Thiobenzylnicotinic acid 98%

Database IDs

• MDL Number: MFCD00661380
• PubChem SID: 162077585
• PubChem CID: 757779

CALCULATED PROPERTIES

• Acid pKa: 3.6972392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.412687
• LogD (pH = 7.4): -0.066892624
• Log P: 3.108718
• Molar Refractivity: 68.8915 cm^3
• Polarizability: 26.25384 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true