(methanesulfonylsulfanyl)ethane

• ChemBase ID: 168651
• Molecular Formular: C3H8O2S2
• Molecular Mass: 140.22442
• Monoisotopic Mass: 139.9965715
• SMILES: C(SS(=O)(=O)C)C
• Canonical SMILES: CCSS(=O)(=O)C
• InChI: InChI=1S/C3H8O2S2/c1-3-6-7(2,4)5/h3H2,1-2H3
• InChIKey: IZAYCFBWPSFFJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (methanesulfonylsulfanyl)ethane
• IUPAC Traditional name: (methanesulfonylsulfanyl)ethane
• Synonyms: Methanesulfonothioic Acid S-Ethyl Ester; EMTS; Ethyl Methanethiosulfonate

Database IDs

• CAS Number: 2043-76-7
• PubChem SID: 162262783
• PubChem CID: 13507713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2693392
• LogD (pH = 7.4): 0.2693392
• Log P: 0.2693392
• Molar Refractivity: 32.2613 cm^3
• Polarizability: 13.608178 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Clear Colourless Oil
• Boiling Point: 101°C/4 mm Hg

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E925010

Reacts specifically and rapidly with thiols to form mixed disulfides.

REFERENCES

• Xu, M. & Akabus, M.H.: J. Biol. Chem., 268, 21505 (1993)
• Duhten, R.L., et al.: Biochemistry, 32, 3139 (1993)
• Yang, N. et al.: Neuron, 16, 113 (1993)
• Kuner, T. et al.: Neuron, 17, 343 (1993)
• Mascia, M.P., et al.: PNAS, 97, 16, 9305 (2000)