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

• ChemBase ID: 244864
• Molecular Formular: C14H10N2OS
• Molecular Mass: 254.307
• Monoisotopic Mass: 254.05138395
• SMILES: n1c(c(cc(c1S)C#N)C(=O)C)c1ccccc1
• Canonical SMILES: N#Cc1cc(C(=O)C)c(nc1S)c1ccccc1
• InChI: InChI=1S/C14H10N2OS/c1-9(17)12-7-11(8-15)14(18)16-13(12)10-5-3-2-4-6-10/h2-7H,1H3,(H,16,18)
• InChIKey: BUCOWHNZGOLDQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-6-phenyl-2-sulfanylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-acetyl-6-phenyl-2-sulfanylpyridine-3-carbonitrile
• Synonyms: 5-acetyl-2-mercapto-6-phenylnicotinonitrile

Database IDs

• MDL Number: MFCD06382860
• PubChem SID: 164300774
• PubChem CID: 2474307

CALCULATED PROPERTIES

• Acid pKa: 7.3755317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.884528
• LogD (pH = 7.4): 2.5935075
• Log P: 2.8900576
• Molar Refractivity: 73.113 cm^3
• Polarizability: 29.039627 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.926

Product Information

• Purity: 95%