1-{[(4-chlorophenyl)sulfanyl]methyl}-3,5-difluorobenzene

• ChemBase ID: 96505
• Molecular Formular: C13H9ClF2S
• Molecular Mass: 270.7253664
• Monoisotopic Mass: 270.00815541
• SMILES: S(c1ccc(cc1)Cl)Cc1cc(cc(c1)F)F
• Canonical SMILES: Clc1ccc(cc1)SCc1cc(F)cc(c1)F
• InChI: InChI=1S/C13H9ClF2S/c14-10-1-3-13(4-2-10)17-8-9-5-11(15)7-12(16)6-9/h1-7H,8H2
• InChIKey: ZQWDUEYOFCPZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(4-chlorophenyl)sulfanyl]methyl}-3,5-difluorobenzene
• IUPAC Traditional name: 1-{[(4-chlorophenyl)sulfanyl]methyl}-3,5-difluorobenzene
• Synonyms: 1-{[(4-chlorophenyl)thio]methyl}-3,5-difluorobenzene

Database IDs

• MDL Number: MFCD00275580
• PubChem SID: 162083154
• PubChem CID: 2781619

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1116066
• LogD (pH = 7.4): 5.1116066
• Log P: 5.1116066
• Molar Refractivity: 68.7163 cm^3
• Polarizability: 26.019058 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false