Metabolite Dimethyl sulfone
- Name
- Dimethyl sulfone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 94.133
Monoisotopic: 94.008850126 - Chemical Formula
- C2H6O2S
- InChI Key
- HHVIBTZHLRERCL-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3
- IUPAC Name
- methanesulfonylmethane
- SMILES
- CS(C)(=O)=O
- Reactions
- Dimethyl sulfoxide Dimethyl sulfone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 106.9198157 predictedDarkChem Lite v0.1.0 [M-H]- 106.9157157 predictedDarkChem Lite v0.1.0 [M-H]- 106.9206157 predictedDarkChem Lite v0.1.0 [M-H]- 106.9079157 predictedDarkChem Lite v0.1.0 [M-H]- 123.98776 predictedDeepCCS 1.0 (2019) [M-H]- 106.9198157 predictedDarkChem Lite v0.1.0 [M-H]- 106.9157157 predictedDarkChem Lite v0.1.0 [M-H]- 106.9206157 predictedDarkChem Lite v0.1.0 [M-H]- 106.9079157 predictedDarkChem Lite v0.1.0 [M-H]- 123.98776 predictedDeepCCS 1.0 (2019) [M+H]+ 108.2282157 predictedDarkChem Lite v0.1.0 [M+H]+ 108.2922157 predictedDarkChem Lite v0.1.0 [M+H]+ 108.1483157 predictedDarkChem Lite v0.1.0 [M+H]+ 108.2046157 predictedDarkChem Lite v0.1.0 [M+H]+ 126.785225 predictedDeepCCS 1.0 (2019) [M+H]+ 108.2282157 predictedDarkChem Lite v0.1.0 [M+H]+ 108.2922157 predictedDarkChem Lite v0.1.0 [M+H]+ 108.1483157 predictedDarkChem Lite v0.1.0 [M+H]+ 108.2046157 predictedDarkChem Lite v0.1.0 [M+H]+ 126.785225 predictedDeepCCS 1.0 (2019) [M+Na]+ 107.1897157 predictedDarkChem Lite v0.1.0 [M+Na]+ 107.1648157 predictedDarkChem Lite v0.1.0 [M+Na]+ 107.2579157 predictedDarkChem Lite v0.1.0 [M+Na]+ 107.2799157 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.91058 predictedDeepCCS 1.0 (2019) [M+Na]+ 107.1897157 predictedDarkChem Lite v0.1.0 [M+Na]+ 107.1648157 predictedDarkChem Lite v0.1.0 [M+Na]+ 107.2579157 predictedDarkChem Lite v0.1.0 [M+Na]+ 107.2799157 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.91058 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0004983
- KEGG Compound
- C11142
- ChemSpider
- 5978
- BindingDB
- 50026473
- ChEBI
- 9349
- ChEMBL
- CHEMBL25028
- ZINC
- ZINC000004658606
- Wikipedia
- Methylsulfonylmethane
- Predicted Properties
Property Value Source Water Solubility 55.8 mg/mL ALOGPS logP -0.95 ALOGPS logP -1.3 Chemaxon logS -0.23 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 34.14 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 20.53 m3·mol-1 Chemaxon Polarizability 8.6 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon