[(methanesulfonylsulfanyl)methyl]trimethylazanium bromide

• ChemBase ID: 179213
• Molecular Formular: C5H14BrNO2S2
• Molecular Mass: 264.20416
• Monoisotopic Mass: 262.96493269
• SMILES: [Br-].C[N+](C)(C)CSS(=O)(=O)C
• Canonical SMILES: C[N+](CSS(=O)(=O)C)(C)C.[Br-]
• InChI: InChI=1S/C5H14NO2S2.BrH/c1-6(2,3)5-9-10(4,7)8;/h5H2,1-4H3;1H/q+1;/p-1
• InChIKey: MURAHQFAYNERDC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(methanesulfonylsulfanyl)methyl]trimethylazanium bromide
• IUPAC Traditional name: [(methanesulfonylsulfanyl)methyl]trimethylazanium bromide
• Synonyms: N,N,N-Trimethyl-1-[(methylsulfonyl)thio]methanaminium Bromide; MTSMT; [1-(Trimethylammonium)methyl] Methanethiosulfonate Bromide

Database IDs

• CAS Number: 386229-81-8
• PubChem SID: 164235123
• PubChem CID: 46783192

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.3261185
• LogD (pH = 7.4): -4.3261185
• Log P: -4.3261185
• Molar Refractivity: 56.3861 cm^3
• Polarizability: 18.755783 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 150-152°C

Safety Information

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

DETAILS

Toronto Research Chemicals - T795920

Reacts specifically and rapidly with thiols to form mixed disulfides.

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