2-[(3-cyano-6-ethyl-5-methylpyridin-2-yl)sulfanyl]acetamide

• ChemBase ID: 76603
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: n1c(c(cc(c1CC)C)C#N)SCC(=O)N
• Canonical SMILES: N#Cc1cc(C)c(nc1SCC(=O)N)CC
• InChI: InChI=1S/C11H13N3OS/c1-3-9-7(2)4-8(5-12)11(14-9)16-6-10(13)15/h4H,3,6H2,1-2H3,(H2,13,15)
• InChIKey: HKAHSVRCLNPQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-cyano-6-ethyl-5-methylpyridin-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: 2-[(3-cyano-6-ethyl-5-methylpyridin-2-yl)sulfanyl]acetamide
• Synonyms: 2-[(3-Cyano-6-ethyl-5-methylpyridin-2-yl)thio]acetamide; 2-[(2-Amino-2-oxoethyl)thio]-3-cyano-6-ethyl-5-methylpyridine

Database IDs

• MDL Number: MFCD00473145
• PubChem SID: 162041507
• PubChem CID: 683714

CALCULATED PROPERTIES

• Acid pKa: 14.567032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5393689
• LogD (pH = 7.4): 1.5393784
• Log P: 1.5393784
• Molar Refractivity: 65.0091 cm^3
• Polarizability: 24.598354 Å^3
• Polar Surface Area: 79.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant