3-(methanesulfonylsulfanyl)prop-1-ene

• ChemBase ID: 89925
• Molecular Formular: C4H8O2S2
• Molecular Mass: 152.23512
• Monoisotopic Mass: 151.9965715
• SMILES: S(S(=O)(=O)C)CC=C
• Canonical SMILES: C=CCSS(=O)(=O)C
• InChI: InChI=1S/C4H8O2S2/c1-3-4-7-8(2,5)6/h3H,1,4H2,2H3
• InChIKey: UWKDUBWNZZTSQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonylsulfanyl)prop-1-ene
• IUPAC Traditional name: 3-(methanesulfonylsulfanyl)prop-1-ene
• Synonyms: Allyl methanethiosulphonate; Thio-methanesulfonic Acid S-Allyl Ester; Methanesulfonothioic Acid S-2-Propen-1-yl Ester; Allyl Methanethiosulfonate

Database IDs

• CAS Number: 14202-77-8
• MDL Number: MFCD01320364
• PubChem SID: 162076780
• PubChem CID: 2735274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.64378107
• LogD (pH = 7.4): 0.64378107
• Log P: 0.64378107
• Molar Refractivity: 36.6754 cm^3
• Polarizability: 15.188793 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colorless Liquid
• Melting Point: 138-140°C

Safety Information

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

DETAILS

Apollo Scientific Ltd - OR5585T

Reacts specifically and rapidly with thiols to form mixed disulfides. Used for probing the structures of the ACh receptor channel of the GABAA receptor channel and of lactose permease.

Toronto Research Chemicals - A558500

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)