1-(methylsulfanyl)-2-(trifluoromethoxy)benzene

• ChemBase ID: 96475
• Molecular Formular: C8H7F3OS
• Molecular Mass: 208.2007896
• Monoisotopic Mass: 208.0169705
• SMILES: O(c1c(cccc1)SC)C(F)(F)F
• Canonical SMILES: CSc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C8H7F3OS/c1-13-7-5-3-2-4-6(7)12-8(9,10)11/h2-5H,1H3
• InChIKey: BCFJOHXNQBSTPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylsulfanyl)-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-(methylsulfanyl)-2-(trifluoromethoxy)benzene
• Synonyms: 1-(methylthio)-2-(trifluoromethoxy)benzene

Database IDs

• MDL Number: MFCD00115152
• PubChem SID: 162083124
• PubChem CID: 2781567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0325747
• LogD (pH = 7.4): 4.0325747
• Log P: 4.0325747
• Molar Refractivity: 41.8872 cm^3
• Polarizability: 17.091671 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true