3-[(pyridin-2-ylmethyl)sulfanyl]propanoic acid

• ChemBase ID: 261068
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: C(=O)(CCSCc1ncccc1)O
• Canonical SMILES: OC(=O)CCSCc1ccccn1
• InChI: InChI=1S/C9H11NO2S/c11-9(12)4-6-13-7-8-3-1-2-5-10-8/h1-3,5H,4,6-7H2,(H,11,12)
• InChIKey: KYLBQAZNQIHSNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-2-ylmethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(pyridin-2-ylmethyl)sulfanyl]propanoic acid
• Synonyms: 3-[(pyridin-2-ylmethyl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD09939139
• PubChem SID: 164316978
• PubChem CID: 23369400

CALCULATED PROPERTIES

• Acid pKa: 3.8505168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35677555
• LogD (pH = 7.4): -2.0074956
• Log P: 0.41579312
• Molar Refractivity: 51.806 cm^3
• Polarizability: 20.379267 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.905

Product Information

• Purity: 95%