3-(pyridin-2-ylsulfanyl)propanoic acid

• ChemBase ID: 236781
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: C(=O)(CCSc1ncccc1)O
• Canonical SMILES: OC(=O)CCSc1ccccn1
• InChI: InChI=1S/C8H9NO2S/c10-8(11)4-6-12-7-3-1-2-5-9-7/h1-3,5H,4,6H2,(H,10,11)
• InChIKey: WXKRKQBCEWPFLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-ylsulfanyl)propanoic acid
• IUPAC Traditional name: 3-(pyridin-2-ylsulfanyl)propanoic acid
• Synonyms: 3-(pyridin-2-ylsulfanyl)propanoic acid

Database IDs

• MDL Number: MFCD02929354
• PubChem SID: 164292691
• PubChem CID: 2767905

CALCULATED PROPERTIES

• Acid pKa: 2.9194539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12948444
• LogD (pH = 7.4): -1.6724936
• Log P: 0.8923731
• Molar Refractivity: 47.8067 cm^3
• Polarizability: 18.543633 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.296

Product Information

• Purity: 95%