[2-(methanesulfonylsulfanyl)ethyl](methyl)amine hydrobromide

• ChemBase ID: 173267
• Molecular Formular: C4H12BrNO2S2
• Molecular Mass: 250.17758
• Monoisotopic Mass: 248.94928263
• SMILES: C(CSS(=O)(=O)C)NC.Br
• Canonical SMILES: CNCCSS(=O)(=O)C.Br
• InChI: InChI=1S/C4H11NO2S2.BrH/c1-5-3-4-8-9(2,6)7;/h5H,3-4H2,1-2H3;1H
• InChIKey: TUXMWUXHSPLOKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methanesulfonylsulfanyl)ethyl](methyl)amine hydrobromide
• IUPAC Traditional name: [2-(methanesulfonylsulfanyl)ethyl](methyl)amine hydrobromide
• Synonyms: Methanesulfonothioic Acid S-[2-(Methylamino)ethyl]ester Hydrobromide; 2-(Methylamino)ethyl Methanethiosulfonate Hydrobromide

Database IDs

• CAS Number: 760998-74-1
• PubChem SID: 164229177
• PubChem CID: 46782186

CALCULATED PROPERTIES

• Polarizability: 16.96567 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8025494
• LogD (pH = 7.4): -2.508722
• Log P: -0.68057364
• Molar Refractivity: 40.3475 cm^3

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 97-99°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M286350

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

REFERENCES

• Arumugam, S., et al.: Biochemistry, 37, 9650 (1992)
• Nar, H., et al.: Eur. J. Biochem., 205, 1123 (1992)