1-(methanesulfonylsulfanyl)hexane

• ChemBase ID: 169982
• Molecular Formular: C7H16O2S2
• Molecular Mass: 196.33074
• Monoisotopic Mass: 196.05917175
• SMILES: CS(=O)(=O)SCCCCCC
• Canonical SMILES: CCCCCCSS(=O)(=O)C
• InChI: InChI=1S/C7H16O2S2/c1-3-4-5-6-7-10-11(2,8)9/h3-7H2,1-2H3
• InChIKey: LQICNBQQUNSDDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methanesulfonylsulfanyl)hexane
• IUPAC Traditional name: 1-(methanesulfonylsulfanyl)hexane
• Synonyms: HMTS; Methanesulfonothioic Acid S-Hexyl Ester; Hexyl Methanethiosulfonate

Database IDs

• CAS Number: 53603-16-0
• PubChem SID: 162264114
• PubChem CID: 5150608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1255677
• LogD (pH = 7.4): 2.1255677
• Log P: 2.1255677
• Molar Refractivity: 50.5883 cm^3
• Polarizability: 20.936758 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol
• Apperance: Light Yellow Oil

Safety Information

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

DETAILS

Toronto Research Chemicals - H297150

Reacts specifically and rapidly with thiols to form mixed disulfides. PMTS covalently binds to cystein residues introduced into a specific second transmembrane site in the glycine receptor and g-aminobutyric acid type A receptor subunits and irreversibly

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 (1993)
• Mascia, M.P., et al.: PNAS, 97, 16, 9305 (2000)