({[3-(methanesulfonylsulfanyl)propyl]sulfanyl}sulfonyl)methane

• ChemBase ID: 176994
• Molecular Formular: C5H12O4S4
• Molecular Mass: 264.40638
• Monoisotopic Mass: 263.96184286
• SMILES: S(=O)(=O)(SCCCSS(=O)(=O)C)C
• Canonical SMILES: CS(=O)(=O)SCCCSS(=O)(=O)C
• InChI: InChI=1S/C5H12O4S4/c1-12(6,7)10-4-3-5-11-13(2,8)9/h3-5H2,1-2H3
• InChIKey: FYOFJBJNUNSBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[3-(methanesulfonylsulfanyl)propyl]sulfanyl}sulfonyl)methane
• IUPAC Traditional name: {[3-(methanesulfonylsulfanyl)propyl]sulfanylsulfonyl}methane
• Synonyms: Thiomethanesulfonic Acid S,S'-trimethylene Ester; 1,3-Propanedithiol Dimethanesulfonate; MTS-3-MTS; 1,3-Propanediyl Bismethanethiosulfonate

Database IDs

• CAS Number: 55-96-9
• PubChem SID: 164232904
• PubChem CID: 571841

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.28650272
• LogD (pH = 7.4): -0.28650272
• Log P: -0.28650272
• Molar Refractivity: 57.9218 cm^3
• Polarizability: 24.686136 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 55-57°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Moisture, Temperature Sensitive

DETAILS

Toronto Research Chemicals - P760350

A sulfhydryl cross-linking reagent.

REFERENCES

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