4-[(pyridin-3-ylmethyl)sulfanyl]benzoic acid

• ChemBase ID: 257498
• Molecular Formular: C13H11NO2S
• Molecular Mass: 245.29694
• Monoisotopic Mass: 245.0510496
• SMILES: C(=O)(c1ccc(SCc2cnccc2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)SCc1cccnc1
• InChI: InChI=1S/C13H11NO2S/c15-13(16)11-3-5-12(6-4-11)17-9-10-2-1-7-14-8-10/h1-8H,9H2,(H,15,16)
• InChIKey: HFAWRXYOQXAQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(pyridin-3-ylmethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 4-[(pyridin-3-ylmethyl)sulfanyl]benzoic acid
• Synonyms: 4-[(pyridin-3-ylmethyl)thio]benzoic acid

Database IDs

• MDL Number: MFCD09737036
• PubChem SID: 164313408
• PubChem CID: 16790251

CALCULATED PROPERTIES

• Acid pKa: 4.0236607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2908002
• LogD (pH = 7.4): -0.3562499
• Log P: 1.8156208
• Molar Refractivity: 68.578 cm^3
• Polarizability: 26.228859 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.579

Product Information

• Purity: 95%