1,2,5λ6-trithiepane-5,5-dione

• ChemBase ID: 162344
• Molecular Formular: C4H8O2S3
• Molecular Mass: 184.30012
• Monoisotopic Mass: 183.9686425
• SMILES: S1SCCS(=O)(=O)CC1
• Canonical SMILES: O=S1(=O)CCSSCC1
• InChI: InChI=1S/C4H8O2S3/c5-9(6)3-1-7-8-2-4-9/h1-4H2
• InChIKey: IFMXYCMBQCPKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5λ^6-trithiepane-5,5-dione
• IUPAC Traditional name: 1,2,5λ^6-trithiepane-5,5-dione
• Synonyms: 2,2'-Sulfonylbis-ethanethiol; BMS; Bis(2-mercaptoethyl)sulfone

Database IDs

• CAS Number: 145626-87-5
• PubChem SID: 162256479
• PubChem CID: 15146643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.49843892
• LogD (pH = 7.4): -0.49843892
• Log P: -0.49843892
• Molar Refractivity: 42.9142 cm^3
• Polarizability: 17.764845 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White to Off-White Solid
• Melting Point: 57-58°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B482500

A useful reagent for the reduction of disulfides in aquous solutions. A superior substitute for DTT.

REFERENCES

• Singh, R., et al.: Protein Sci., 3, suppl 1, 430T (1994)
• Lamoureux, G.V., et al.: J. Org. Chem., 58, 633 (1993)