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

• ChemBase ID: 162348
• Molecular Formular: C7H17NO4S4
• Molecular Mass: 307.47418
• Monoisotopic Mass: 307.00404203
• SMILES: C(CN(CCSS(=O)(=O)C)C)SS(=O)(=O)C
• Canonical SMILES: CN(CCSS(=O)(=O)C)CCSS(=O)(=O)C
• InChI: InChI=1S/C7H17NO4S4/c1-8(4-6-13-15(2,9)10)5-7-14-16(3,11)12/h4-7H2,1-3H3
• InChIKey: ABQUMPOKSRUKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[2-(methanesulfonylsulfanyl)ethyl](methyl)amine
• IUPAC Traditional name: bis[2-(methanesulfonylsulfanyl)ethyl](methyl)amine
• Synonyms: Bis-(2-methanethiosulfonatoethyl)dimethylammonium Chloride

Database IDs

• PubChem SID: 162256483
• PubChem CID: 29974335

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.4874053
• LogD (pH = 7.4): -0.9977422
• Log P: -0.78522086
• Molar Refractivity: 71.2963 cm^3
• Polarizability: 29.862198 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - B485880

A charged, membrane, impermeable methanethiosulfonate cross-linker about 8A-10A.