({[6-(methanesulfonylsulfanyl)hexyl]sulfanyl}sulfonyl)methane

• ChemBase ID: 169957
• Molecular Formular: C8H18O4S4
• Molecular Mass: 306.48612
• Monoisotopic Mass: 306.00879306
• SMILES: S(=O)(=O)(SCCCCCCSS(=O)(=O)C)C
• Canonical SMILES: CS(=O)(=O)SCCCCCCSS(=O)(=O)C
• InChI: InChI=1S/C8H18O4S4/c1-15(9,10)13-7-5-3-4-6-8-14-16(2,11)12/h3-8H2,1-2H3
• InChIKey: JIOMRMVPHYQHQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[6-(methanesulfonylsulfanyl)hexyl]sulfanyl}sulfonyl)methane
• IUPAC Traditional name: {[6-(methanesulfonylsulfanyl)hexyl]sulfanylsulfonyl}methane
• Synonyms: Methanesulfonothioic Acid S,S'-1,6-Hexanediyl Ester; MTS-6-MTS; 1,6-Hexanedithiol Dimethanesulfonate; 1,6-Hexanediyl Bismethanethiosulfonate

Database IDs

• CAS Number: 56-01-9
• PubChem SID: 162264089
• PubChem CID: 3360826

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1199973
• LogD (pH = 7.4): 1.1199973
• Log P: 1.1199973
• Molar Refractivity: 71.7684 cm^3
• Polarizability: 30.159534 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMF; DMSO
• Apperance: Off-White Solid
• Melting Point: 81-82°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Moisture/Temperature Sensitive

DETAILS

Toronto Research Chemicals - H294250

A sulfhydryl cross-linking reagent.

REFERENCES

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