METHYL MERCAPTAN
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | MERCAPTOMETHANE, METHANETHIOL, METHYL SULFHYDRATE, THIOMETHYL ALCOHOL |
| Chemical Names: | METHANETHIOL |
| CAS number: | 74-93-1 |
| COE number: | 475 |
| JECFA number: | 508 |
| FEMA number: | 2716 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1999 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 896-JECFA 53/32 |
| Tox Monograph: | FAS 44-JECFA 53/125 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/152 (2000) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 878 |
| IUPAC Name | methanethiol |
| InChI | InChI=1S/CH4S/c1-2/h2H,1H3 |
| InChI Key | LSDPWZHWYPCBBB-UHFFFAOYSA-N |
| Canonical SMILES | CS |
| Molecular Formula | CH3SH |
| Wikipedia | methyl mercaptan |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 48.103 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 2.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y A A A 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 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 A A A A A A A A A A A = = |
| Topological Polar Surface Area | 1.0 |
| Monoisotopic Mass | 48.003 |
| Exact Mass | 48.003 |
| XLogP3 | None |
| XLogP3-AA | 0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 2 |
| 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+ | 0.9700 |
| Human Intestinal Absorption | HIA+ | 0.9910 |
| Caco-2 Permeability | Caco2+ | 0.7068 |
| P-glycoprotein Substrate | Non-substrate | 0.8584 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9748 |
| Non-inhibitor | 0.9850 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9116 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5984 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8005 |
| CYP450 2D6 Substrate | Non-substrate | 0.8509 |
| CYP450 3A4 Substrate | Non-substrate | 0.7848 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8776 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9275 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9662 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9394 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9893 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8761 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9586 |
| Non-inhibitor | 0.9740 | |
| AMES Toxicity | Non AMES toxic | 0.9267 |
| Carcinogens | Carcinogens | 0.5936 |
| Fish Toxicity | Low FHMT | 0.5233 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6733 |
| Honey Bee Toxicity | High HBT | 0.8595 |
| Biodegradation | Not ready biodegradable | 0.8427 |
| Acute Oral Toxicity | III | 0.5722 |
| Carcinogenicity (Three-class) | Non-required | 0.5939 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3082 | LogS |
| Caco-2 Permeability | 1.6363 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0842 | LD50, mol/kg |
| Fish Toxicity | 2.9229 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1376 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thiols |
| Subclass | Alkylthiols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkylthiols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alkylthiol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. |
From ClassyFire