1-fluoro-4-(2-{[2-(4-fluorophenyl)ethyl]sulfanyl}ethyl)benzene

• ChemBase ID: 110495
• Molecular Formular: C16H16F2S
• Molecular Mass: 278.3600464
• Monoisotopic Mass: 278.09407795
• SMILES: Fc1ccc(CCSCCc2ccc(F)cc2)cc1
• Canonical SMILES: Fc1ccc(cc1)CCSCCc1ccc(cc1)F
• InChI: InChI=1S/C16H16F2S/c17-15-5-1-13(2-6-15)9-11-19-12-10-14-3-7-16(18)8-4-14/h1-8H,9-12H2
• InChIKey: SWFVVOURHRULOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-(2-{[2-(4-fluorophenyl)ethyl]sulfanyl}ethyl)benzene
• IUPAC Traditional name: 1-fluoro-4-(2-{[2-(4-fluorophenyl)ethyl]sulfanyl}ethyl)benzene
• Synonyms: p-FLUOROBENZYLMETHYL SULFIDE

Database IDs

• PubChem SID: 162106411
• PubChem CID: 25021687

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3276963
• LogD (pH = 7.4): 5.3276963
• Log P: 5.3276963
• Molar Refractivity: 78.1581 cm^3
• Polarizability: 29.495909 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05215257

MP Biomedicals Rare Chemical collection