[3-(methanesulfonylsulfanyl)propyl]trimethylazanium bromide

• ChemBase ID: 179215
• Molecular Formular: C7H18BrNO2S2
• Molecular Mass: 292.25732
• Monoisotopic Mass: 290.99623282
• SMILES: C[N+](C)(C)CCCSS(=O)(=O)C.[Br-]
• Canonical SMILES: C[N+](CCCSS(=O)(=O)C)(C)C.[Br-]
• InChI: InChI=1S/C7H18NO2S2.BrH/c1-8(2,3)6-5-7-11-12(4,9)10;/h5-7H2,1-4H3;1H/q+1;/p-1
• InChIKey: WJPFIZQKYFWENL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(methanesulfonylsulfanyl)propyl]trimethylazanium bromide
• IUPAC Traditional name: [3-(methanesulfonylsulfanyl)propyl]trimethylazanium bromide
• Synonyms: N,N,N-Trimethyl-3-[(methylsulfonyl)thio]-1-propanaminium Bromide; MTSPT; [3-(Trimethylammonium)propyl] Methanethiosulfonate Bromide

Database IDs

• CAS Number: 220560-60-1
• PubChem SID: 164235125
• PubChem CID: 46783194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.171201
• LogD (pH = 7.4): -4.171201
• Log P: -4.171201
• Molar Refractivity: 66.3108 cm^3
• Polarizability: 22.40985 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White to Off-White Solid
• Melting Point: 95-99°C

Safety Information

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

DETAILS

Toronto Research Chemicals - T795950

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