1-(methanesulfonylsulfanyl)-3,3-dimethylbutane

• ChemBase ID: 163417
• Molecular Formular: C7H16O2S2
• Molecular Mass: 196.33074
• Monoisotopic Mass: 196.05917175
• SMILES: C(CCSS(=O)(=O)C)(C)(C)C
• Canonical SMILES: CC(CCSS(=O)(=O)C)(C)C
• InChI: InChI=1S/C7H16O2S2/c1-7(2,3)5-6-10-11(4,8)9/h5-6H2,1-4H3
• InChIKey: YYACKEOKSUCRTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methanesulfonylsulfanyl)-3,3-dimethylbutane
• IUPAC Traditional name: 1-(methanesulfonylsulfanyl)-3,3-dimethylbutane
• Synonyms: tert-Butylethyl Methanethiosulfonate

Database IDs

• CAS Number: 492442-75-8
• PubChem SID: 162257552
• PubChem CID: 46780946

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8234965
• LogD (pH = 7.4): 1.8234965
• Log P: 1.8234965
• Molar Refractivity: 50.41 cm^3
• Polarizability: 20.936762 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Yellow oil

Safety Information

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

DETAILS

Toronto Research Chemicals - B691745

Reacts specifically and rapidly with thiols to form mixed disulfides. Used to probe the structures of the ACh receptor channel of the GABA receptor channel and of lactose permease.

REFERENCES

• Ellman, G., et al.: Biochem. Pharmacol., 7, 88 (1961)
• Asano, Y., et al.: J. Biosci. Bioeng., 89, 295 (1961)
• Davis, B., et al.: Bioorg. Med. Chem., 8, 1527 (1961)
• Gunther, R., et al.: Eur. J. Biochem., 267, 3496 (1961)