tributyl[2-(methanesulfonylsulfanyl)ethyl]azanium bromide

• ChemBase ID: 178921
• Molecular Formular: C15H34BrNO2S2
• Molecular Mass: 404.46996
• Monoisotopic Mass: 403.12143333
• SMILES: C([N+](CCCC)(CCSS(=O)(=O)C)CCCC)CCC.[Br-]
• Canonical SMILES: CCCC[N+](CCSS(=O)(=O)C)(CCCC)CCCC.[Br-]
• InChI: InChI=1S/C15H34NO2S2.BrH/c1-5-8-11-16(12-9-6-2,13-10-7-3)14-15-19-20(4,17)18;/h5-15H2,1-4H3;1H/q+1;/p-1
• InChIKey: IOPDJWWQGCITKV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl[2-(methanesulfonylsulfanyl)ethyl]azanium bromide
• IUPAC Traditional name: tributyl[2-(methanesulfonylsulfanyl)ethyl]azanium bromide
• Synonyms: N,N-Dibutyl-N-[2-(2-methyl-2,2-dioxidodithio)ethyl]-1-butanaminium Bromide; MTS-TBAE; 2-(Tributylammonium)ethyl Methanethiosulfonate Bromide

Database IDs

• PubChem SID: 164234831
• PubChem CID: 71752692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4881653
• LogD (pH = 7.4): -0.4881653
• Log P: -0.4881653
• Molar Refractivity: 103.1766 cm^3
• Polarizability: 37.12475 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol; Water
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T773250

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