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

• ChemBase ID: 14053
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: c1(CCSC(C(=O)O)C)ccccn1
• Canonical SMILES: OC(=O)C(SCCc1ccccn1)C
• InChI: InChI=1S/C10H13NO2S/c1-8(10(12)13)14-7-5-9-4-2-3-6-11-9/h2-4,6,8H,5,7H2,1H3,(H,12,13)
• InChIKey: KGXMQKHBWDSVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00465206
• PubChem SID: 160977360
• PubChem CID: 2827171

CALCULATED PROPERTIES

• Acid pKa: 4.0200915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12202004
• LogD (pH = 7.4): -1.3364087
• Log P: 0.29877213
• Molar Refractivity: 56.2999 cm^3
• Polarizability: 22.144913 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