2-[(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 243600
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: c1(c(nc(c(c1)C(=O)C)C)SCC(=O)O)C#N
• Canonical SMILES: N#Cc1cc(C(=O)C)c(nc1SCC(=O)O)C
• InChI: InChI=1S/C11H10N2O3S/c1-6-9(7(2)14)3-8(4-12)11(13-6)17-5-10(15)16/h3H,5H2,1-2H3,(H,15,16)
• InChIKey: VWDLFEVYYXMTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetic acid
• Synonyms: [(5-acetyl-3-cyano-6-methylpyridin-2-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD03729886
• PubChem SID: 164299510
• PubChem CID: 2526136

CALCULATED PROPERTIES

• Acid pKa: 1.733389
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6440217
• LogD (pH = 7.4): -2.8363595
• Log P: 0.6900113
• Molar Refractivity: 63.9216 cm^3
• Polarizability: 24.0985 Å^3
• Polar Surface Area: 91.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 0.856

Product Information

• Purity: 95%