({[(methanesulfonylsulfanyl)methyl]sulfanyl}sulfonyl)methane

• ChemBase ID: 172807
• Molecular Formular: C3H8O4S4
• Molecular Mass: 236.35322
• Monoisotopic Mass: 235.93054274
• SMILES: S(CSS(=O)(=O)C)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)SCSS(=O)(=O)C
• InChI: InChI=1S/C3H8O4S4/c1-10(4,5)8-3-9-11(2,6)7/h3H2,1-2H3
• InChIKey: SFSDVHMSSISWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[(methanesulfonylsulfanyl)methyl]sulfanyl}sulfonyl)methane
• IUPAC Traditional name: {[(methanesulfonylsulfanyl)methyl]sulfanylsulfonyl}methane
• Synonyms: MTS-1-MTS; 1,1-Methanediyl Bismethanethiosulfonate

Database IDs

• CAS Number: 22418-52-6
• PubChem SID: 164228717
• PubChem CID: 4251850

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6701214
• LogD (pH = 7.4): -0.6701214
• Log P: -0.6701214
• Molar Refractivity: 48.1075 cm^3
• Polarizability: 21.056536 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichlormethane; DMF; Ethyl Acetate
• Apperance: White to Off-White Solid
• Melting Point: 77-78°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Moisture sensitive

DETAILS

Toronto Research Chemicals - M258800

A sulfhydryl cross-linking reagent.