{[2-(phenylsulfanyl)ethyl]sulfanyl}benzene

• ChemBase ID: 109893
• Molecular Formular: C14H14S2
• Molecular Mass: 246.39096
• Monoisotopic Mass: 246.05369245
• SMILES: C(CSc1ccccc1)Sc1ccccc1
• Canonical SMILES: C(Sc1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C14H14S2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: MHCVYAFXPIMYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(phenylsulfanyl)ethyl]sulfanyl}benzene
• IUPAC Traditional name: {[2-(phenylsulfanyl)ethyl]sulfanyl}benzene
• Synonyms: 1,2-bis(PHENYLTHIO)ETHANE; 1,2-Bis(phenylthio)ethane; 1,2-联苯硫基乙烷

Database IDs

• CAS Number: 622-20-8
• EC Number: 210-723-5
• MDL Number: MFCD00014085
• Beilstein Number: 1877719
• PubChem SID: 162096325
• PubChem CID: 69317

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.51203
• LogD (pH = 7.4): 4.51203
• Log P: 4.51203
• Molar Refractivity: 76.0712 cm^3
• Polarizability: 29.765776 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98+%

DETAILS

MP Biomedicals - 05212915

MP Biomedicals Rare Chemical collection