2-(methanesulfonylsulfanyl)ethan-1-amine hydrobromide

• ChemBase ID: 74357
• Molecular Formular: C3H10BrNO2S2
• Molecular Mass: 236.151
• Monoisotopic Mass: 234.93363257
• SMILES: NCCSS(=O)(=O)C.Br
• Canonical SMILES: NCCSS(=O)(=O)C.Br
• InChI: InChI=1S/C3H9NO2S2.BrH/c1-8(5,6)7-3-2-4;/h2-4H2,1H3;1H
• InChIKey: DMVGEUBCWCKGMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methanesulfonylsulfanyl)ethan-1-amine hydrobromide
• IUPAC Traditional name: 2-(methanesulfonylsulfanyl)ethanamine hydrobromide
• Synonyms: Methanesulfonothioic Acid S-(2-Aminoethyl) Ester Hydrobromide; 2-Aminoethyl Methanethiosulfonate Hydrobromide; MTSEA-BROMIDE; 2-Aminoethyl methanethiosulphonate hydrobromide

Database IDs

• CAS Number: 16599-33-0
• MDL Number: MFCD00269887
• PubChem SID: 162039276
• PubChem CID: 24186135

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.093197
• LogD (pH = 7.4): -3.0959415
• Log P: -1.113154
• Molar Refractivity: 35.5729 cm^3
• Polarizability: 15.13747 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol; Water
• Apperance: Pale Beige Solid
• Melting Point: 108-109°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR0910T

Reacts specifically and rapidly with thiols to form mixed disulfides. Used for probing the structures of a number of receptor and ion channel proteins.

Toronto Research Chemicals - A609100

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. Useful for mapping the pore-lining regions of the ryanodine receptor.

REFERENCES

• Yang, N. et al.: Neuron, 16, 113 (1996)
• Kuner, T. et al.: Neuron, 17, 343 (1996)
• Holmgren, M. et al: Neuropharmacology, 35, 797 (1996) Chahine, M. et al.: Biochemical & Biophysical Res. Commun., 233, 606 (1996)
• Ehrlich, B.E., et al.: J. Gen. Physiol.,