5-acetyl-6-methyl-2-sulfanylpyridine-3-carbonitrile

• ChemBase ID: 243221
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: c1(c(nc(c(c1)C(=O)C)C)S)C#N
• Canonical SMILES: N#Cc1cc(C(=O)C)c(nc1S)C
• InChI: InChI=1S/C9H8N2OS/c1-5-8(6(2)12)3-7(4-10)9(13)11-5/h3H,1-2H3,(H,11,13)
• InChIKey: MFUHJRMKUDAMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-6-methyl-2-sulfanylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-acetyl-6-methyl-2-sulfanylpyridine-3-carbonitrile
• Synonyms: 5-acetyl-2-mercapto-6-methylnicotinonitrile

Database IDs

• MDL Number: MFCD00793162
• PubChem SID: 164299131
• PubChem CID: 1475364

CALCULATED PROPERTIES

• Acid pKa: 6.9296036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9730988
• LogD (pH = 7.4): 0.43692333
• Log P: 0.988352
• Molar Refractivity: 52.9403 cm^3
• Polarizability: 19.83327 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%