dibenzyltrisulfane

• ChemBase ID: 136840
• Molecular Formular: C14H14S3
• Molecular Mass: 278.45596
• Monoisotopic Mass: 278.02576345
• SMILES: c1ccc(cc1)CSSSCc1ccccc1
• Canonical SMILES: S(Cc1ccccc1)SSCc1ccccc1
• InChI: InChI=1S/C14H14S3/c1-3-7-13(8-4-1)11-15-17-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: UXDMWYANCHMSJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibenzyltrisulfane
• IUPAC Traditional name: dibenzyltrisulfane
• Synonyms: Bis(phenylmethyl)trisulfide; Benzyl Trisulfide; Dibenzyl trisulfide; Benzyl trisulfide; 三硫化二苯甲基; 三硫化苯甲基

Database IDs

• CAS Number: 6493-73-8
• MDL Number: MFCD00012065
• PubChem SID: 162231108; 24856051
• PubChem CID: 122842

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.341952
• LogD (pH = 7.4): 5.341952
• Log P: 5.341952
• Molar Refractivity: 82.0726 cm^3
• Polarizability: 32.941216 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 46-48 °C(lit.); 48-50°C
• Boiling Point: 160-163 °C/0.01 mmHg(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: (C6H5CH2)2S3

DETAILS

Toronto Research Chemicals - B316150

A secondary metabolite of Petiveria alliacea, on erythrocyte elasticity, relaxation time and membrane morphol. An antibacterial and antifungal agent.

REFERENCES

• Mohandas, N., et al.: Semin. Hematol., 20, 225 (1983)
• De Sousa, J., et al.: Phytochem., 29, 3653 (1983)