methanesulfonyl(methylsulfanyl)methane

• ChemBase ID: 83511
• Molecular Formular: C3H8O2S2
• Molecular Mass: 140.22442
• Monoisotopic Mass: 139.9965715
• SMILES: S(=O)(=O)(CSC)C
• Canonical SMILES: CSCS(=O)(=O)C
• InChI: InChI=1S/C3H8O2S2/c1-6-3-7(2,4)5/h3H2,1-2H3
• InChIKey: MPHBIACXKTZAFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methanesulfonyl(methylsulfanyl)methane
• IUPAC Traditional name: methanesulfonyl(methylsulfanyl)methane
• Synonyms: (methylsulphonyl)(methylthio)methane

Database IDs

• MDL Number: MFCD00101903
• PubChem SID: 162070629
• PubChem CID: 401304

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.45137084
• LogD (pH = 7.4): -0.45137084
• Log P: -0.45137084
• Molar Refractivity: 32.5166 cm^3
• Polarizability: 13.546789 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51°C

Safety Information

• Storage Warning: Harmful/Irritant/Stench/Keep Cold