2-[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 243175
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c1(c(nc(c(c1C)C)C)SCC(=O)O)C#N
• Canonical SMILES: N#Cc1c(SCC(=O)O)nc(c(c1C)C)C
• InChI: InChI=1S/C11H12N2O2S/c1-6-7(2)9(4-12)11(13-8(6)3)16-5-10(14)15/h5H2,1-3H3,(H,14,15)
• InChIKey: QPCNBFPZOZJIHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl]acetic acid
• Synonyms: [(3-cyano-4,5,6-trimethylpyridin-2-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD00559122
• PubChem SID: 164299085
• PubChem CID: 695730

CALCULATED PROPERTIES

• Acid pKa: 2.4217448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97654086
• LogD (pH = 7.4): -1.3622595
• Log P: 1.6131227
• Molar Refractivity: 63.6012 cm^3
• Polarizability: 23.844757 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 138°C
• Hydrophobicity(logP): 2.146

Product Information

• Purity: 95%