1-methyl-4-[(trifluoromethyl)sulfanyl]benzene

• ChemBase ID: 97459
• Molecular Formular: C8H7F3S
• Molecular Mass: 192.2013896
• Monoisotopic Mass: 192.02205588
• SMILES: S(c1ccc(cc1)C)C(F)(F)F
• Canonical SMILES: FC(Sc1ccc(cc1)C)(F)F
• InChI: InChI=1S/C8H7F3S/c1-6-2-4-7(5-3-6)12-8(9,10)11/h2-5H,1H3
• InChIKey: IAOHBKBYKBEMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-methyl-4-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 4-(Trifluoromethylthio)toluene

Database IDs

• MDL Number: MFCD00129190
• PubChem SID: 162084066
• PubChem CID: 2777908

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4553933
• LogD (pH = 7.4): 4.4553933
• Log P: 4.4553933
• Molar Refractivity: 44.0847 cm^3
• Polarizability: 16.265108 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant