2-[4-(4-methoxy-3-{4-[(phenylsulfanyl)methyl]phenoxy}phenyl)butyl]oxirane

• ChemBase ID: 85309
• Molecular Formular: C26H28O3S
• Molecular Mass: 420.56372
• Monoisotopic Mass: 420.17591576
• SMILES: O1CC1CCCCc1ccc(c(c1)Oc1ccc(cc1)CSc1ccccc1)OC
• Canonical SMILES: COc1ccc(cc1Oc1ccc(cc1)CSc1ccccc1)CCCCC1CO1
• InChI: InChI=1S/C26H28O3S/c1-27-25-16-13-20(7-5-6-8-23-18-28-23)17-26(25)29-22-14-11-21(12-15-22)19-30-24-9-3-2-4-10-24/h2-4,9-17,23H,5-8,18-19H2,1H3
• InChIKey: FKUOVAVPFBDZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methoxy-3-{4-[(phenylsulfanyl)methyl]phenoxy}phenyl)butyl]oxirane
• IUPAC Traditional name: 2-[4-(4-methoxy-3-{4-[(phenylsulfanyl)methyl]phenoxy}phenyl)butyl]oxirane
• Synonyms: 2-[4-(4-methoxy-3-{4-[(phenylthio)methyl]phenoxy}phenyl)butyl]oxirane

Database IDs

• MDL Number: MFCD01570980
• PubChem SID: 162072425
• PubChem CID: 628353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.95116
• LogD (pH = 7.4): 6.95116
• Log P: 6.95116
• Molar Refractivity: 124.009 cm^3
• Polarizability: 48.613186 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false