triethyl[3-(methanesulfonylsulfanyl)propyl]azanium bromide

• ChemBase ID: 178992
• Molecular Formular: C10H24BrNO2S2
• Molecular Mass: 334.33706
• Monoisotopic Mass: 333.04318301
• SMILES: [N+](CC)(CC)(CC)CCCSS(=O)(=O)C.[Br-]
• Canonical SMILES: CC[N+](CCCSS(=O)(=O)C)(CC)CC.[Br-]
• InChI: InChI=1S/C10H24NO2S2.BrH/c1-5-11(6-2,7-3)9-8-10-14-15(4,12)13;/h5-10H2,1-4H3;1H/q+1;/p-1
• InChIKey: HSMSYCCXSSOJQO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: triethyl[3-(methanesulfonylsulfanyl)propyl]azanium bromide
• IUPAC Traditional name: triethyl[3-(methanesulfonylsulfanyl)propyl]azanium bromide
• Synonyms: 3-(Triethylammonium)propyl Methanthiosulfonate Bromide; MTS-PTrEA; N,N,N-Triethyl-3-[(methylsulfonyl)thio]-1-propanaminium Bromide

Database IDs

• CAS Number: 219789-15-8
• PubChem SID: 164234902
• PubChem CID: 46783167

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.1007771
• LogD (pH = 7.4): -3.1007771
• Log P: -3.1007771
• Molar Refractivity: 80.5566 cm^3
• Polarizability: 27.92068 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 160-162°C

Safety Information

• Storage Condition: Hygroscopic, Store under Inert atmosphere -20°C Freezer
• Storage Warning: Moisture Sensitive;Hygroscopic; Store at -20°C and Desiccate

DETAILS

Toronto Research Chemicals - T776300

A water soluble, analogue of the charged MTS reagent MTSET. Charged MTS reagents have been used successfully with SCAM (substituted cysteine accessibility method) to probe the topology and function of a number of ligand-gated ion channels and transporter

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