1-(methanesulfonylsulfanyl)butane

• ChemBase ID: 163453
• Molecular Formular: C5H12O2S2
• Molecular Mass: 168.27758
• Monoisotopic Mass: 168.02787162
• SMILES: CS(=O)(=O)SCCCC
• Canonical SMILES: CCCCSS(=O)(=O)C
• InChI: InChI=1S/C5H12O2S2/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3
• InChIKey: XNXYUWGNEFXGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methanesulfonylsulfanyl)butane
• IUPAC Traditional name: 1-(methanesulfonylsulfanyl)butane
• Synonyms: Methanesulfonothioic Acid S-Butyl Ester; Thio-methanesulfonic Acid S-Butyl Ester; Butyl Methanethiosulfonate

Database IDs

• CAS Number: 52017-46-6
• PubChem SID: 162257588
• PubChem CID: 5122877

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2364303
• LogD (pH = 7.4): 1.2364303
• Log P: 1.2364303
• Molar Refractivity: 41.3863 cm^3
• Polarizability: 17.267193 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Ethyl Acetate; Hexane
• Apperance: Clear Colourless Liquid
• Boiling Point: 68-72°C/0.5 mm

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B693275

Reacts specifically and rapidly with thiols to form mixed disulfides. Used to probe the structures of the ACh receptor channel of the GABA receptor channel and of lactose permease.

REFERENCES

• Xu, M. & Akabus, M.H.: J. Biol. Chem., 268, 21505 (1993)
• Duhten, R.L., et al.: Biochemistry, 32, 3139 (1993)
• Yang, N. et al.: Neuron, 16, 113 (1993)
• Kuner, T. et al.: Neuron, 17, 343 (1996)