6-acetyl-2-sulfanylpyridine-3-carbonitrile

• ChemBase ID: 53791
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: c1c(nc(c(c1)C#N)S)C(=O)C
• Canonical SMILES: N#Cc1ccc(nc1S)C(=O)C
• InChI: InChI=1S/C8H6N2OS/c1-5(11)7-3-2-6(4-9)8(12)10-7/h2-3H,1H3,(H,10,12)
• InChIKey: BMIYKADARYWNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-2-sulfanylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-acetyl-2-sulfanylpyridine-3-carbonitrile
• Synonyms: 6-Acetyl-2-mercapto-nicotinonitrile; 6-acetyl-2-mercaptonicotinonitrile

Database IDs

• CAS Number: 175277-42-6
• MDL Number: MFCD00204161
• PubChem SID: 162058554
• PubChem CID: 2745803

CALCULATED PROPERTIES

• Acid pKa: 6.803511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2225691
• LogD (pH = 7.4): 0.6082536
• Log P: 1.2428322
• Molar Refractivity: 47.9768 cm^3
• Polarizability: 18.07571 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%