bis[2-(methanesulfonylsulfanyl)ethyl]dimethylazanium chloride

• ChemBase ID: 162347
• Molecular Formular: C8H20ClNO4S4
• Molecular Mass: 357.9617
• Monoisotopic Mass: 356.99636981
• SMILES: CS(=O)(=O)SCC[N+](CCSS(=O)(=O)C)(C)C.[Cl-]
• Canonical SMILES: CS(=O)(=O)SCC[N+](CCSS(=O)(=O)C)(C)C.[Cl-]
• InChI: InChI=1S/C8H20NO4S4.ClH/c1-9(2,5-7-14-16(3,10)11)6-8-15-17(4,12)13;/h5-8H2,1-4H3;1H/q+1;/p-1
• InChIKey: BFRGHQCAWQJKFE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[2-(methanesulfonylsulfanyl)ethyl]dimethylazanium chloride
• IUPAC Traditional name: bis[2-(methanesulfonylsulfanyl)ethyl]dimethylazanium chloride
• Synonyms: Methanesulfonothioic Acid S,S'-(1,4-Piperazinediyldi-2,1-ethanediyl) Ester; 2,2'-Bis(methanethiosulfonato)diethylpiperazine

Database IDs

• CAS Number: 1811-55-8
• PubChem SID: 162256482
• PubChem CID: 71314087

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.9475574
• LogD (pH = 7.4): -4.9475574
• Log P: -4.9475574
• Molar Refractivity: 87.2099 cm^3
• Polarizability: 31.6418 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless Cyrstalline Solid
• Melting Point: 174-176°C