2-(pyridin-2-ylsulfanyl)acetic acid

• ChemBase ID: 11023
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: C(=O)(CSc1ncccc1)O
• Canonical SMILES: OC(=O)CSc1ccccn1
• InChI: InChI=1S/C7H7NO2S/c9-7(10)5-11-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)
• InChIKey: IGJFLPNTKLFHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-ylsulfanyl)acetic acid
• IUPAC Traditional name: (pyridin-2-ylsulfanyl)acetic acid
• Synonyms: (pyridin-2-ylthio)acetic acid; (Pyridin-2-ylsulfanyl)acetic acid

Database IDs

• CAS Number: 10002-29-6
• MDL Number: MFCD00276114
• PubChem SID: 160974330
• PubChem CID: 654661

CALCULATED PROPERTIES

• Acid pKa: 2.6109335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.86729604
• LogD (pH = 7.4): -2.2322366
• Log P: 0.32715476
• Molar Refractivity: 43.2057 cm^3
• Polarizability: 16.712746 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false