4-methyl-6-oxo-2-sulfanyl-1,6-dihydropyridine-3-carbonitrile

• ChemBase ID: 240746
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: c1(c([nH]c(=O)cc1C)S)C#N
• Canonical SMILES: N#Cc1c(C)cc(=O)[nH]c1S
• InChI: InChI=1S/C7H6N2OS/c1-4-2-6(10)9-7(11)5(4)3-8/h2H,1H3,(H2,9,10,11)
• InChIKey: QNEWVOYCROIYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-oxo-2-sulfanyl-1,6-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile
• Synonyms: 2-mercapto-4-methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD00854268
• PubChem SID: 164296656
• PubChem CID: 911684

CALCULATED PROPERTIES

• Acid pKa: 6.865718
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.552584
• LogD (pH = 7.4): -0.24337912
• Log P: 0.5693885
• Molar Refractivity: 54.7113 cm^3
• Polarizability: 16.559423 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.533

Product Information

• Purity: 95%