1-fluoro-4-(methylsulfanyl)(2H4)benzene

• ChemBase ID: 169262
• Molecular Formular: C7H7FS
• Molecular Mass: 142.1938832
• Monoisotopic Mass: 142.02524944
• SMILES: c1cc(ccc1SC)F
• Canonical SMILES: CSc1ccc(cc1)F
• InChI: InChI=1S/C7H7FS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
• InChIKey: XFUMHENRNCUHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-(methylsulfanyl)(^2H₄)benzene
• IUPAC Traditional name: 1-fluoro-4-(methylsulfanyl)(^2H₄)benzene
• Synonyms: 1-Fluoro-4-(methylthio)-benzene-d4; 4-Fluoro-1-methylsulfanylbenzene-d4; 4-Fluorophenyl Methyl Sulfide-d4; 4-Fluorothioanisole-d4

Database IDs

• CAS Number: 1189510-57-3
• PubChem SID: 162263394
• PubChem CID: 45039284

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.744165
• LogD (pH = 7.4): 2.744165
• Log P: 2.744165
• Molar Refractivity: 39.0333 cm^3
• Polarizability: 14.884309 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Colourless Oil