1-(methanesulfonylsulfanyl)pentane

• ChemBase ID: 176345
• Molecular Formular: C6H14O2S2
• Molecular Mass: 182.30416
• Monoisotopic Mass: 182.04352169
• SMILES: S(=O)(=O)(SCCCCC)C
• Canonical SMILES: CCCCCSS(=O)(=O)C
• InChI: InChI=1S/C6H14O2S2/c1-3-4-5-6-9-10(2,7)8/h3-6H2,1-2H3
• InChIKey: NLAGODKDWMVHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methanesulfonylsulfanyl)pentane
• IUPAC Traditional name: 1-(methanesulfonylsulfanyl)pentane
• Synonyms: Thio-methanesulfonic Acid S-Pentyl Ester; Pentyl Methanethiosulfonate

Database IDs

• CAS Number: 4212-64-0
• PubChem SID: 164232255
• PubChem CID: 4429536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6809989
• LogD (pH = 7.4): 1.6809989
• Log P: 1.6809989
• Molar Refractivity: 45.9873 cm^3
• Polarizability: 19.100975 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Light Yellow-Green Oil

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: Store Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P283500

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)