2-{[2-(pyridin-2-yl)ethyl]sulfanyl}acetic acid

• ChemBase ID: 30078
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: C(=O)(O)CSCCc1ncccc1
• Canonical SMILES: OC(=O)CSCCc1ccccn1
• InChI: InChI=1S/C9H11NO2S/c11-9(12)7-13-6-4-8-3-1-2-5-10-8/h1-3,5H,4,6-7H2,(H,11,12)
• InChIKey: AXZGRWHZPFHEOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(pyridin-2-yl)ethyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-(pyridin-2-yl)ethyl]sulfanyl}acetic acid
• Synonyms: (2-Pyridin-2-yl-ethylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD00466088
• PubChem SID: 160993385
• PubChem CID: 2058390

CALCULATED PROPERTIES

• Acid pKa: 3.9678376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47901034
• LogD (pH = 7.4): -1.928334
• Log P: -0.2999335
• Molar Refractivity: 51.806 cm^3
• Polarizability: 20.307966 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false