6-(methanesulfonylsulfanyl)hexan-1-ol

• ChemBase ID: 170638
• Molecular Formular: C7H16O3S2
• Molecular Mass: 212.33014
• Monoisotopic Mass: 212.05408637
• SMILES: CS(=O)(=O)SCCCCCCO
• Canonical SMILES: OCCCCCCSS(=O)(=O)C
• InChI: InChI=1S/C7H16O3S2/c1-12(9,10)11-7-5-3-2-4-6-8/h8H,2-7H2,1H3
• InChIKey: GMJZCWCHKQQHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methanesulfonylsulfanyl)hexan-1-ol
• IUPAC Traditional name: 6-(methanesulfonylsulfanyl)hexan-1-ol
• Synonyms: 6-HH-MTS; Methanesulfonothioic Acid S-(6-Hydroxyhexyl) Ester; 6-Hydroxyhexyl Methanethiosulfonate

Database IDs

• CAS Number: 212261-98-8
• PubChem SID: 164226548
• PubChem CID: 4157425

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68888897
• LogD (pH = 7.4): 0.68888897
• Log P: 0.68888897
• Molar Refractivity: 52.517 cm^3
• Polarizability: 21.58854 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; DMSO; Methanol
• Apperance: Light Yellow Oil

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Moisture Sensitive

DETAILS

Toronto Research Chemicals - H942850

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)