[2-(phenylsulfanyl)ethyl]benzene

• ChemBase ID: 110260
• Molecular Formular: C14H14S
• Molecular Mass: 214.32596
• Monoisotopic Mass: 214.08162145
• SMILES: C(Cc1ccccc1)Sc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCSc1ccccc1
• InChI: InChI=1S/C14H14S/c1-3-7-13(8-4-1)11-12-15-14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: VRWWJIACGVONTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(phenylsulfanyl)ethyl]benzene
• IUPAC Traditional name: [2-(phenylsulfanyl)ethyl]benzene
• Synonyms: β-PHENYLETHYL PHENYL SULFIDE

Database IDs

• CAS Number: 13865-49-1
• PubChem SID: 162095444
• PubChem CID: 139634

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5108194
• LogD (pH = 7.4): 4.5108194
• Log P: 4.5108194
• Molar Refractivity: 68.2337 cm^3
• Polarizability: 26.666315 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214297

MP Biomedicals Rare Chemical collection