bis(prop-2-en-1-yl)trisulfane

• ChemBase ID: 105686
• Molecular Formular: C6H10S3
• Molecular Mass: 178.3386
• Monoisotopic Mass: 177.99446332
• SMILES: C=CCSSSCC=C
• Canonical SMILES: C=CCSSSCC=C
• InChI: InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2
• InChIKey: UBAXRAHSPKWNCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(prop-2-en-1-yl)trisulfane
• IUPAC Traditional name: diallyl trisulfide
• Synonyms: DATS; DIALLYL TRISULFIDE

Database IDs

• CAS Number: 2050-87-5
• PubChem SID: 162092821
• PubChem CID: 16315

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3555055
• LogD (pH = 7.4): 3.3555055
• Log P: 3.3555055
• Molar Refractivity: 51.1728 cm^3
• Polarizability: 20.594948 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

Product Information

• Purity: >99%

DETAILS

MP Biomedicals - 02193750

A sulfur compound derived from garlic and onion found to inhibit chemically induced tumorigenesis.

REFERENCES

• Sparnins, V.L., et al., Carcinogenesis , 9 : 131-34 (1988).