1-(methanesulfonylsulfanyl)decane

• ChemBase ID: 165548
• Molecular Formular: C11H24O2S2
• Molecular Mass: 252.43706
• Monoisotopic Mass: 252.12177201
• SMILES: CS(=O)(=O)SCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCSS(=O)(=O)C
• InChI: InChI=1S/C11H24O2S2/c1-3-4-5-6-7-8-9-10-11-14-15(2,12)13/h3-11H2,1-2H3
• InChIKey: DOBVPKYSENAWGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 190852-38-1
• PubChem SID: 162259681
• PubChem CID: 5225635

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9038422
• LogD (pH = 7.4): 3.9038422
• Log P: 3.9038422
• Molar Refractivity: 68.9923 cm^3
• Polarizability: 28.292944 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Ethyl Acetate; Hexane
• Apperance: White Solid
• Melting Point: 24-26°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D228450

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)