2-(cyanosulfanyl)-1-[2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 235434
• Molecular Formular: C10H6F3NOS
• Molecular Mass: 245.2209496
• Monoisotopic Mass: 245.01221948
• SMILES: C(c1c(C(=O)CSC#N)cccc1)(F)(F)F
• Canonical SMILES: N#CSCC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H6F3NOS/c11-10(12,13)8-4-2-1-3-7(8)9(15)5-16-6-14/h1-4H,5H2
• InChIKey: OKVPXVLZNIAFPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyanosulfanyl)-1-[2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-(cyanosulfanyl)-1-[2-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2-(cyanosulfanyl)-1-[2-(trifluoromethyl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD22056419
• PubChem SID: 164291344
• PubChem CID: 16756368

CALCULATED PROPERTIES

• Acid pKa: 12.885497
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.691499
• LogD (pH = 7.4): 2.6914976
• Log P: 2.691499
• Molar Refractivity: 56.0212 cm^3
• Polarizability: 20.071924 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.369

Product Information

• Purity: 95%