2-(methylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 249228
• Molecular Formular: C10H9F3OS
• Molecular Mass: 234.2380696
• Monoisotopic Mass: 234.03262057
• SMILES: C(c1ccc(C(=O)CSC)cc1)(F)(F)F
• Canonical SMILES: CSCC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H9F3OS/c1-15-6-9(14)7-2-4-8(5-3-7)10(11,12)13/h2-5H,6H2,1H3
• InChIKey: JZJVYPCVACCIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-(methylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanone
• Synonyms: 2-(methylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD16617821
• PubChem SID: 164305138
• PubChem CID: 10633422

CALCULATED PROPERTIES

• Acid pKa: 15.32344
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0223165
• LogD (pH = 7.4): 3.0223165
• Log P: 3.0223165
• Molar Refractivity: 54.9147 cm^3
• Polarizability: 20.092957 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.817

Product Information

• Purity: 95%