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

• ChemBase ID: 257077
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: C(=O)(O)CSCc1cnccc1
• Canonical SMILES: OC(=O)CSCc1cccnc1
• InChI: InChI=1S/C8H9NO2S/c10-8(11)6-12-5-7-2-1-3-9-4-7/h1-4H,5-6H2,(H,10,11)
• InChIKey: JDAFISVQDRSMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02755444
• PubChem SID: 164312987
• PubChem CID: 16228520

CALCULATED PROPERTIES

• Molar Refractivity: 47.6288 cm^3
• Polarizability: 18.546509 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.7308874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7857564
• LogD (pH = 7.4): -2.3625152
• Log P: -0.15590575

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.536

Product Information

• Purity: 95%