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

• ChemBase ID: 243197
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(c(nc(cc1C)C)SCC(=O)O)C#N
• Canonical SMILES: N#Cc1c(C)cc(nc1SCC(=O)O)C
• InChI: InChI=1S/C10H10N2O2S/c1-6-3-7(2)12-10(8(6)4-11)15-5-9(13)14/h3H,5H2,1-2H3,(H,13,14)
• InChIKey: PPAQOKSJTBXIOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00486758
• PubChem SID: 164299107
• PubChem CID: 1580211

CALCULATED PROPERTIES

• Acid pKa: 2.1701128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5812738
• LogD (pH = 7.4): -1.8782122
• Log P: 1.1671343
• Molar Refractivity: 58.56 cm^3
• Polarizability: 22.087454 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.747

Product Information

• Purity: 95%