[6-(methanesulfonylsulfanyl)hexyl]trimethylazanium bromide

• ChemBase ID: 179210
• Molecular Formular: C10H24BrNO2S2
• Molecular Mass: 334.33706
• Monoisotopic Mass: 333.04318301
• SMILES: [N+](CCCCCCSS(=O)(=O)C)(C)(C)C.[Br-]
• Canonical SMILES: CS(=O)(=O)SCCCCCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C10H24NO2S2.BrH/c1-11(2,3)9-7-5-6-8-10-14-15(4,12)13;/h5-10H2,1-4H3;1H/q+1;/p-1
• InChIKey: ZDCGBEOAIWDJBP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(methanesulfonylsulfanyl)hexyl]trimethylazanium bromide
• IUPAC Traditional name: [6-(methanesulfonylsulfanyl)hexyl]trimethylazanium bromide
• Synonyms: MTSHT; [6-(Trimethylammonium)hexyl] Methanethiosulfonate Bromide; N,N,N-Trimethyl-6-[(methylsulfonyl)thio]-1-hexanaminium

Database IDs

• CAS Number: 1041424-77-4
• PubChem SID: 164235120
• PubChem CID: 71752824

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -2.7647011
• LogD (pH = 7.4): -2.7647011
• Log P: -2.7647011
• Molar Refractivity: 80.1574 cm^3
• Polarizability: 27.920626 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Semi-Solid

Safety Information

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

DETAILS

Toronto Research Chemicals - T795907

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., 233