1-[2-(methanesulfonylsulfanyl)ethyl]-1-azabicyclo[2.2.2]octan-1-ium bromide

• ChemBase ID: 177303
• Molecular Formular: C10H20BrNO2S2
• Molecular Mass: 330.3053
• Monoisotopic Mass: 329.01188289
• SMILES: C1C[N+]2(CCC1CC2)CCSS(=O)(=O)C.[Br-]
• Canonical SMILES: CS(=O)(=O)SCC[N+]12CCC(CC1)CC2.[Br-]
• InChI: InChI=1S/C10H20NO2S2.BrH/c1-15(12,13)14-9-8-11-5-2-10(3-6-11)4-7-11;/h10H,2-9H2,1H3;1H/q+1;/p-1
• InChIKey: XDVBRHAMCWQTTF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methanesulfonylsulfanyl)ethyl]-1-azabicyclo[2.2.2]octan-1-ium bromide
• IUPAC Traditional name: 1-[2-(methanesulfonylsulfanyl)ethyl]-1-azabicyclo[2.2.2]octan-1-ium bromide
• Synonyms: 1-[2-[(Methylsulfonyl)thio]ethyl]-1-azoniabicyclo[2.2.2]octane Bromide; 2-(Quinuclidinium)ethyl Methanethiosulfonate, Bromide

Database IDs

• PubChem SID: 164233213
• PubChem CID: 57369144

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.79601
• LogD (pH = 7.4): -3.79601
• Log P: -3.79601
• Molar Refractivity: 76.5148 cm^3
• Polarizability: 26.477573 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 189-190°C

Safety Information

• Storage Condition: -20°C Freezer