[2-(methanesulfonylsulfanyl)(1,2-14C2)ethyl]trimethylazanium bromide

• ChemBase ID: 179206
• Molecular Formular: C6H16BrNO2S2
• Molecular Mass: 282.21582398
• Monoisotopic Mass: 280.98706674
• SMILES: S(=O)(=O)(S[14CH2][14CH2][N+](C)(C)C)C.[Br-]
• Canonical SMILES: C[N+]([14CH2][14CH2]SS(=O)(=O)C)(C)C.[Br-]
• InChI: InChI=1S/C6H16NO2S2.BrH/c1-7(2,3)5-6-10-11(4,8)9;/h5-6H2,1-4H3;1H/q+1;/p-1/i5+2,6+2
• InChIKey: DZWJBKUVHJSHAR-QWICLXRPSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methanesulfonylsulfanyl)(1,2-^1^4C₂)ethyl]trimethylazanium bromide
• IUPAC Traditional name: [2-(methanesulfonylsulfanyl)(1,2-^1^4C₂)ethyl]trimethylazanium bromide
• Synonyms: N,N,N-trimethyl-2-[(methylsulfonyl)thio]-ethanaminium-14C2 Bromide; MTSET-14C2; (2-Mercaptoethyl)trimethylammonium Bromide Methanesulfonate-14C2; Methanethiosulfonate Ethyltrimethylammonium-14C2 Bromide; [2-(Trimethylammonium)ethyl]methanethiosulfonate Bromide-14C2

Database IDs

• PubChem SID: 164235116
• PubChem CID: 71752819

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: Hot Ethanol; Water
• Apperance: Sp. Act. 100mCi/mmol

Safety Information

• Storage Warning: Moisture Sensitive

DETAILS

Toronto Research Chemicals - T795901

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. Specific activity - 100 mCi / mmol

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