bromo(methanesulfonylsulfanyl)methane

• ChemBase ID: 162988
• Molecular Formular: C2H5BrO2S2
• Molecular Mass: 205.0939
• Monoisotopic Mass: 203.8914334
• SMILES: BrCSS(=O)(=O)C
• Canonical SMILES: BrCSS(=O)(=O)C
• InChI: InChI=1S/C2H5BrO2S2/c1-7(4,5)6-2-3/h2H2,1H3
• InChIKey: FRGZCWVWEDJYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo(methanesulfonylsulfanyl)methane
• IUPAC Traditional name: bromo(methanesulfonylsulfanyl)methane
• Synonyms: Bromomethyl Methanethiosulfonate

Database IDs

• CAS Number: 887353-78-8
• PubChem SID: 162257123
• PubChem CID: 4572868

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6675589
• LogD (pH = 7.4): 0.6675589
• Log P: 0.6675589
• Molar Refractivity: 34.7802 cm^3
• Polarizability: 14.766689 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White to Off-White Solid
• Melting Point: 36-37°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B685605

Reacts specifically and rapidly with thiols to form mixed disulfides.