3-oxo-3-{4-[(trifluoromethyl)sulfanyl]phenyl}propanenitrile

• ChemBase ID: 100504
• Molecular Formular: C10H6F3NOS
• Molecular Mass: 245.2209496
• Monoisotopic Mass: 245.01221948
• SMILES: S(c1ccc(cc1)C(=O)CC#N)C(F)(F)F
• Canonical SMILES: N#CCC(=O)c1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C10H6F3NOS/c11-10(12,13)16-8-3-1-7(2-4-8)9(15)5-6-14/h1-4H,5H2
• InChIKey: ZPQKZTBVLIEFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-{4-[(trifluoromethyl)sulfanyl]phenyl}propanenitrile
• IUPAC Traditional name: 3-oxo-3-{4-[(trifluoromethyl)sulfanyl]phenyl}propanenitrile
• Synonyms: 4-(Trifluoromethylthio)benzoylacetonitrile

Database IDs

• MDL Number: MFCD08458116
• PubChem SID: 162086916
• PubChem CID: 26986340

CALCULATED PROPERTIES

• Acid pKa: 12.886834
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.449797
• LogD (pH = 7.4): 3.4497955
• Log P: 3.449797
• Molar Refractivity: 54.7697 cm^3
• Polarizability: 20.044271 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true