({[4-(methanesulfonylsulfanyl)butyl]sulfanyl}sulfonyl)methane

• ChemBase ID: 92408
• Molecular Formular: C6H14O4S4
• Molecular Mass: 278.43296
• Monoisotopic Mass: 277.97749293
• SMILES: S(S(=O)(=O)C)CCCCSS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)SCCCCSS(=O)(=O)C
• InChI: InChI=1S/C6H14O4S4/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3
• InChIKey: VIISOSSRZYEECK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[4-(methanesulfonylsulfanyl)butyl]sulfanyl}sulfonyl)methane
• IUPAC Traditional name: {[4-(methanesulfonylsulfanyl)butyl]sulfanylsulfonyl}methane
• Synonyms: MTS-4-MTS; 1,4-Butanediyl Bismethanethiosulfonate; 1,4-Butanediyl bismethanethiosulphonate

Database IDs

• CAS Number: 55-99-2
• MDL Number: MFCD01320381
• PubChem SID: 162079106
• PubChem CID: 241169

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23085994
• LogD (pH = 7.4): 0.23085994
• Log P: 0.23085994
• Molar Refractivity: 62.5664 cm^3
• Polarizability: 26.508121 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMF; DMSO
• Apperance: White Solid
• Melting Point: 84-86°C; 84-86°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Apollo Scientific Ltd - OR9015T

A sulfhydryl cross-linking reagent.

Toronto Research Chemicals - B690150

A sulfhydryl cross-linking reagent.

REFERENCES

• Loo, T.W. and Clark, D.M.: J. Biol. Chem., 276, 40, 36877 (2001)