Methylthiomethylmercaptan
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Methylthiomethylmercaptan |
| CAS number | 29414-47-9 |
| JECFA number | 1675 |
| Flavouring type | substances |
| FL No. | 12.242 |
| 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 | 122370 |
| IUPAC Name | methylsulfanylmethanethiol |
| InChI | InChI=1S/C2H6S2/c1-4-2-3/h3H,2H2,1H3 |
| InChI Key | IXBUFAUQDFHNGI-UHFFFAOYSA-N |
| Canonical SMILES | CSCS |
| Molecular Formula | C2H6S2 |
| Wikipedia | methylthiomethylmercaptan |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 94.19 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 8.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A A 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 w A A A A A A A A A A Q 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 | 26.3 |
| Monoisotopic Mass | 93.991 |
| Exact Mass | 93.991 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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+ | 0.9811 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.6700 |
| P-glycoprotein Substrate | Non-substrate | 0.8092 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9362 |
| Non-inhibitor | 0.9049 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8624 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6918 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8301 |
| CYP450 2D6 Substrate | Non-substrate | 0.8201 |
| CYP450 3A4 Substrate | Non-substrate | 0.7451 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7368 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8713 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9387 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8553 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9555 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8886 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8899 |
| Non-inhibitor | 0.9509 | |
| AMES Toxicity | Non AMES toxic | 0.7574 |
| Carcinogens | Carcinogens | 0.6221 |
| Fish Toxicity | Low FHMT | 0.6760 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9458 |
| Honey Bee Toxicity | High HBT | 0.8011 |
| Biodegradation | Not ready biodegradable | 0.5300 |
| Acute Oral Toxicity | III | 0.7249 |
| Carcinogenicity (Three-class) | Non-required | 0.5211 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3476 | LogS |
| Caco-2 Permeability | 1.6538 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8935 | LD50, mol/kg |
| Fish Toxicity | 3.3273 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.3339 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Hemiacetals |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hemiacetal - Dithiohemiacetal - Dialkylthioether - Sulfenyl compound - Thioether - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as hemiacetals. These are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ). |
From ClassyFire