{[(trifluoromethyl)sulfanyl]methyl}benzene

• ChemBase ID: 14968
• Molecular Formular: C8H7F3S
• Molecular Mass: 192.2013896
• Monoisotopic Mass: 192.02205588
• SMILES: c1cccc(c1)CSC(F)(F)F
• Canonical SMILES: FC(SCc1ccccc1)(F)F
• InChI: InChI=1S/C8H7F3S/c9-8(10,11)12-6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: OUYBCTGEJCWZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(trifluoromethyl)sulfanyl]methyl}benzene
• IUPAC Traditional name: {[(trifluoromethyl)sulfanyl]methyl}benzene
• Synonyms: Benzyl trifluoromethyl sulfide

Database IDs

• CAS Number: 351-60-0
• MDL Number: MFCD06245933
• PubChem SID: 160978275
• PubChem CID: 3782775

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.184784
• LogD (pH = 7.4): 4.184784
• Log P: 4.184784
• Molar Refractivity: 43.7801 cm^3
• Polarizability: 16.370182 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%