2-[(3-cyano-6-methylpyridin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 72301
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c1c(nc(c(c1)C#N)SCC(=O)O)C
• Canonical SMILES: Cc1ccc(c(n1)SCC(=O)O)C#N
• InChI: InChI=1S/C9H8N2O2S/c1-6-2-3-7(4-10)9(11-6)14-5-8(12)13/h2-3H,5H2,1H3,(H,12,13)
• InChIKey: QYCYSQBOJXUZOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-cyano-6-methylpyridin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(3-cyano-6-methylpyridin-2-yl)sulfanyl]acetic acid
• Synonyms: [(3-Cyano-6-methylpyridin-2-yl)thio]acetic acid

Database IDs

• PubChem SID: 162104219
• PubChem CID: 685864

CALCULATED PROPERTIES

• Acid pKa: 1.8280452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1769707
• LogD (pH = 7.4): -2.393509
• Log P: 0.9142954
• Molar Refractivity: 53.5188 cm^3
• Polarizability: 20.331097 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT