[2-(methanesulfonylsulfanyl)ethyl]trimethylazanium chloride

• ChemBase ID: 179207
• Molecular Formular: C6H16ClNO2S2
• Molecular Mass: 233.77974
• Monoisotopic Mass: 233.03109844
• SMILES: S(=O)(=O)(SCC[N+](C)(C)C)C.[Cl-]
• Canonical SMILES: C[N+](CCSS(=O)(=O)C)(C)C.[Cl-]
• InChI: InChI=1S/C6H16NO2S2.ClH/c1-7(2,3)5-6-10-11(4,8)9;/h5-6H2,1-4H3;1H/q+1;/p-1
• InChIKey: HOKRDLUOKQRXTE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methanesulfonylsulfanyl)ethyl]trimethylazanium chloride
• IUPAC Traditional name: [2-(methanesulfonylsulfanyl)ethyl]trimethylazanium chloride
• Synonyms: MTSET-Chloride; [2-(Trimethylammonium)ethyl] Methanethiosulfonate Chloride

Database IDs

• PubChem SID: 164235117
• PubChem CID: 71752821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.459862
• LogD (pH = 7.4): -4.459862
• Log P: -4.459862
• Molar Refractivity: 61.5558 cm^3
• Polarizability: 20.577175 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Crystalline Powder
• Melting Point: 180-182°C

Safety Information

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

DETAILS

Toronto Research Chemicals - T795903

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

REFERENCES

• 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)
• Holmgren, M. et al: Neuropharmacology, 35, 797 (1993)
• Chahine, M. et al.: Biochemical & Biophysical Res. Commun., 23