Methylsulfonylmethane
General Information
| Mainterm | Methylsulfonylmethane |
| CAS Reg.No.(or other ID) | 67-71-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6213 |
| IUPAC Name | methylsulfonylmethane |
| InChI | InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 |
| InChI Key | HHVIBTZHLRERCL-UHFFFAOYSA-N |
| Canonical SMILES | CS(=O)(=O)C |
| Molecular Formula | C2H6O2S |
| Wikipedia | dimethyl sulfone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 94.128 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 85.3 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A M A B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A E A Q A A A A A A A A A A A C C A A A A A A o A A A A A A H A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 42.5 |
| Monoisotopic Mass | 94.009 |
| Exact Mass | 94.009 |
| XLogP3 | None |
| XLogP3-AA | -0.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9807 |
| Human Intestinal Absorption | HIA+ | 0.9891 |
| Caco-2 Permeability | Caco2- | 0.5359 |
| P-glycoprotein Substrate | Non-substrate | 0.8355 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9109 |
| Non-inhibitor | 0.9956 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9358 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4363 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7769 |
| CYP450 2D6 Substrate | Non-substrate | 0.8512 |
| CYP450 3A4 Substrate | Non-substrate | 0.6419 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7174 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7573 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9275 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6765 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9827 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9129 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9356 |
| Non-inhibitor | 0.9334 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.7327 |
| Fish Toxicity | Low FHMT | 0.8606 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9112 |
| Honey Bee Toxicity | High HBT | 0.7181 |
| Biodegradation | Not ready biodegradable | 0.6126 |
| Acute Oral Toxicity | III | 0.7677 |
| Carcinogenicity (Three-class) | Non-required | 0.6982 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4994 | LogS |
| Caco-2 Permeability | 0.9645 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3064 | LD50, mol/kg |
| Fish Toxicity | 3.5943 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -2.0748 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Sulfonyls |
| Subclass | Sulfones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sulfones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as sulfones. These are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms. |
From ClassyFire