Methyl methanethiosulfonate
General Information
| Chemical name | Methyl methanethiosulfonate |
| CAS number | 2949-92-0 |
| COE number | 11520 |
| Flavouring type | substances |
| FL No. | 12.159 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 18064 |
| IUPAC Name | methylsulfonylsulfanylmethane |
| InChI | InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3 |
| InChI Key | XYONNSVDNIRXKZ-UHFFFAOYSA-N |
| Canonical SMILES | CSS(=O)(=O)C |
| Molecular Formula | C2H6O2S2 |
| Wikipedia | S-methyl methanethiosulfonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.188 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 106.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A M A B g 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 I 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 | 67.8 |
| Monoisotopic Mass | 125.981 |
| Exact Mass | 125.981 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9802 |
| Human Intestinal Absorption | HIA+ | 0.9904 |
| Caco-2 Permeability | Caco2- | 0.5466 |
| P-glycoprotein Substrate | Non-substrate | 0.8931 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9262 |
| Non-inhibitor | 0.9920 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9422 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4666 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7429 |
| CYP450 2D6 Substrate | Non-substrate | 0.8181 |
| CYP450 3A4 Substrate | Non-substrate | 0.6840 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6677 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6895 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9160 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5749 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9736 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8706 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9149 |
| Non-inhibitor | 0.9481 | |
| AMES Toxicity | Non AMES toxic | 0.7309 |
| Carcinogens | Carcinogens | 0.6711 |
| Fish Toxicity | Low FHMT | 0.7536 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5668 |
| Honey Bee Toxicity | High HBT | 0.8292 |
| Biodegradation | Ready biodegradable | 0.8651 |
| Acute Oral Toxicity | III | 0.5746 |
| Carcinogenicity (Three-class) | Non-required | 0.6630 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2604 | LogS |
| Caco-2 Permeability | 0.9384 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0317 | LD50, mol/kg |
| Fish Toxicity | 2.7158 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8768 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Sulfonyls |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sulfonyls |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Sulfonyl - Sulfenyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as sulfonyls. These are compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H). |
From ClassyFire