2-cyano-N-{4-[(difluoromethyl)sulfanyl]phenyl}acetamide

• ChemBase ID: 229093
• Molecular Formular: C10H8F2N2OS
• Molecular Mass: 242.2451264
• Monoisotopic Mass: 242.03254033
• SMILES: N#CCC(=O)Nc1ccc(SC(F)F)cc1
• Canonical SMILES: FC(Sc1ccc(cc1)NC(=O)CC#N)F
• InChI: InChI=1S/C10H8F2N2OS/c11-10(12)16-8-3-1-7(2-4-8)14-9(15)5-6-13/h1-4,10H,5H2,(H,14,15)
• InChIKey: LPJHGYHDEVGPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-{4-[(difluoromethyl)sulfanyl]phenyl}acetamide
• IUPAC Traditional name: 2-cyano-N-{4-[(difluoromethyl)sulfanyl]phenyl}acetamide
• Synonyms: 2-Cyano-N-(4-difluoromethylsulfanyl-phenyl)-acetamide

Database IDs

• MDL Number: MFCD03946483
• PubChem SID: 164285003
• PubChem CID: 2321958

CALCULATED PROPERTIES

• Acid pKa: 9.052218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.848783
• LogD (pH = 7.4): 2.839347
• Log P: 2.8489046
• Molar Refractivity: 59.1811 cm^3
• Polarizability: 21.343075 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.439

Product Information

• Purity: 95%