1-(methanesulfonylsulfanyl)octane

• ChemBase ID: 175643
• Molecular Formular: C9H20O2S2
• Molecular Mass: 224.3839
• Monoisotopic Mass: 224.09047188
• SMILES: CS(=O)(=O)SCCCCCCCC
• Canonical SMILES: CCCCCCCCSS(=O)(=O)C
• InChI: InChI=1S/C9H20O2S2/c1-3-4-5-6-7-8-9-12-13(2,10)11/h3-9H2,1-2H3
• InChIKey: TUYNUTSGVHXNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methanesulfonylsulfanyl)octane
• IUPAC Traditional name: 1-(methanesulfonylsulfanyl)octane
• Synonyms: Methanesulfonothioic Acid S-Octyl Ester; Octyl Methanethiosulfonate

Database IDs

• CAS Number: 7559-45-7
• PubChem SID: 164231553
• PubChem CID: 276617

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.014705
• LogD (pH = 7.4): 3.014705
• Log P: 3.014705
• Molar Refractivity: 59.7903 cm^3
• Polarizability: 24.612753 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere
• Storage Warning: Reactive With Nucleophiles

DETAILS

Toronto Research Chemicals - O291250

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)