1-(methanesulfonylsulfanyl)-2,2-dimethylpropane

• ChemBase ID: 175073
• Molecular Formular: C6H14O2S2
• Molecular Mass: 182.30416
• Monoisotopic Mass: 182.04352169
• SMILES: C(CSS(=O)(=O)C)(C)(C)C
• Canonical SMILES: CC(CSS(=O)(=O)C)(C)C
• InChI: InChI=1S/C6H14O2S2/c1-6(2,3)5-9-10(4,7)8/h5H2,1-4H3
• InChIKey: GEBIUXJESBDRFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methanesulfonylsulfanyl)-2,2-dimethylpropane
• IUPAC Traditional name: 1-(methanesulfonylsulfanyl)-2,2-dimethylpropane
• Synonyms: Methanesulfonothioic Acid S-(2,2-Dimethylpropyl) Ester; Neopentyl Methanthiosulfonate

Database IDs

• CAS Number: 190852-37-0
• PubChem SID: 164230983
• PubChem CID: 21709864

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5348352
• LogD (pH = 7.4): 1.5348352
• Log P: 1.5348352
• Molar Refractivity: 45.655 cm^3
• Polarizability: 19.101082 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28.5-29°C

DETAILS

Toronto Research Chemicals - N389995

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. Useful for mapping the pore-lining regions of the ryanodine receptor.