({[2-(methanesulfonylsulfanyl)ethyl]sulfanyl}sulfonyl)methane

• ChemBase ID: 168285
• Molecular Formular: C4H10O4S4
• Molecular Mass: 250.3798
• Monoisotopic Mass: 249.9461928
• SMILES: S(=O)(=O)(SCCSS(=O)(=O)C)C
• Canonical SMILES: CS(=O)(=O)SCCSS(=O)(=O)C
• InChI: InChI=1S/C4H10O4S4/c1-11(5,6)9-3-4-10-12(2,7)8/h3-4H2,1-2H3
• InChIKey: GTLRPXXCQSUDLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[2-(methanesulfonylsulfanyl)ethyl]sulfanyl}sulfonyl)methane
• IUPAC Traditional name: {[2-(methanesulfonylsulfanyl)ethyl]sulfanylsulfonyl}methane
• Synonyms: 1,2-Ethanedithiol Dimethanesulfonate; Preparation 289; MTS-2-MTS; 1,2-Ethanediyl Bismethanethiosulfonate

Database IDs

• CAS Number: 55-95-8
• PubChem SID: 162262417
• PubChem CID: 564320

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8038654
• LogD (pH = 7.4): -0.8038654
• Log P: -0.8038654
• Molar Refractivity: 53.2772 cm^3
• Polarizability: 22.867544 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMF; DMSO
• Apperance: White to Off-White Solid
• Melting Point: 116-118°C

Safety Information

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

DETAILS

Toronto Research Chemicals - E890350

A sulfhydryl cross-linking reagent.

REFERENCES

• Loo, T.W., et al.: J. Biol. Chem., 276, 40, 36877 (2001)