4-(methanesulfonylsulfanyl)but-1-yne

• ChemBase ID: 163506
• Molecular Formular: C5H8O2S2
• Molecular Mass: 164.24582
• Monoisotopic Mass: 163.9965715
• SMILES: C(CSS(=O)(=O)C)C#C
• Canonical SMILES: C#CCCSS(=O)(=O)C
• InChI: InChI=1S/C5H8O2S2/c1-3-4-5-8-9(2,6)7/h1H,4-5H2,2H3
• InChIKey: NJKFQNLAZCMRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methanesulfonylsulfanyl)but-1-yne
• IUPAC Traditional name: 4-(methanesulfonylsulfanyl)but-1-yne
• Synonyms: Methanesulfonothioic Acid S-3-Butyn-1-yl Ester; 3-Butynyl Methanethiosulfonate

Database IDs

• CAS Number: 1170318-61-2
• PubChem SID: 162257641
• PubChem CID: 29975354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.42927548
• LogD (pH = 7.4): 0.42927548
• Log P: 0.42927548
• Molar Refractivity: 39.8479 cm^3
• Polarizability: 16.18267 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Light Orange Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B755300

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.