{[3-(phenylsulfanyl)propyl]sulfanyl}benzene

• ChemBase ID: 138338
• Molecular Formular: C15H16S2
• Molecular Mass: 260.41754
• Monoisotopic Mass: 260.06934251
• SMILES: c1ccc(cc1)SCCCSc1ccccc1
• Canonical SMILES: C(CSc1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C15H16S2/c1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
• InChIKey: YNNYXLLXSONLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(phenylsulfanyl)propyl]sulfanyl}benzene
• IUPAC Traditional name: {[3-(phenylsulfanyl)propyl]sulfanyl}benzene
• Synonyms: 1,3-Bis(phenylthio)propane; 1,3-双(苯硫基)丙烷

Database IDs

• CAS Number: 28118-53-8
• MDL Number: MFCD00012310
• PubChem SID: 24858563; 162232594
• PubChem CID: 576113

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.883805
• LogD (pH = 7.4): 4.883805
• Log P: 4.883805
• Molar Refractivity: 80.6286 cm^3
• Polarizability: 31.612555 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 264 °C/12 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.13 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6281(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: C6H5S(CH2)3SC6H5