tributyl[3-(methanesulfonylsulfanyl)propyl]azanium bromide

• ChemBase ID: 178925
• Molecular Formular: C16H36BrNO2S2
• Molecular Mass: 418.49654
• Monoisotopic Mass: 417.1370834
• SMILES: C(CC[N+](CCCSS(=O)(=O)C)(CCCC)CCCC)C.[Br-]
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCSS(=O)(=O)C.[Br-]
• InChI: InChI=1S/C16H36NO2S2.BrH/c1-5-8-12-17(13-9-6-2,14-10-7-3)15-11-16-20-21(4,18)19;/h5-16H2,1-4H3;1H/q+1;/p-1
• InChIKey: PMJFMNSOYMUWQN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl[3-(methanesulfonylsulfanyl)propyl]azanium bromide
• IUPAC Traditional name: tributyl[3-(methanesulfonylsulfanyl)propyl]azanium bromide
• Synonyms: MTS-TBAP; 3-(Tributylammonium)propyl Methanethiosulfonate Bromide

Database IDs

• PubChem SID: 164234835
• PubChem CID: 71752698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.19950408
• LogD (pH = 7.4): -0.19950408
• Log P: -0.19950408
• Molar Refractivity: 107.9316 cm^3
• Polarizability: 38.965668 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Crystalline Solid

DETAILS

Toronto Research Chemicals - T773370

A water soluble, bulkier 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 tra