S-METHYL 2-METHYLBUTANETHIOATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | METHYLTHIOL 2-METHYLBUTYRATE |
| Chemical Names: | S-METHYL 2-METHYLBUTANETHIOATE |
| CAS number: | 42075-45-6 |
| JECFA number: | 486 |
| FEMA number: | 3708 |
| 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.8/150 (2000) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 65285 |
| IUPAC Name | S-methyl 2-methylbutanethioate |
| InChI | InChI=1S/C6H12OS/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3 |
| InChI Key | IAMIOPHEADLKFT-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)C(=O)SC |
| Molecular Formula | C6H12OS |
| Wikipedia | S-methyl 2-methylbutanethioate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 132.221 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 80.6 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I 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 G g Q A A A A A D Q C A w A C C A A A A A A g I A A A Q A A A A A A A A A B A A A A E A A A A A A B A g A A A A A A A A A A A A A A A A A A A I A A A A A A 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 | 42.4 |
| Monoisotopic Mass | 132.061 |
| Exact Mass | 132.061 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9865 |
| Human Intestinal Absorption | HIA+ | 0.9952 |
| Caco-2 Permeability | Caco2+ | 0.7356 |
| P-glycoprotein Substrate | Non-substrate | 0.8091 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8970 |
| Non-inhibitor | 0.8443 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9432 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3742 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7973 |
| CYP450 2D6 Substrate | Non-substrate | 0.8603 |
| CYP450 3A4 Substrate | Non-substrate | 0.7130 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7468 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8780 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9338 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9176 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9889 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8404 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9752 |
| Non-inhibitor | 0.9048 | |
| AMES Toxicity | Non AMES toxic | 0.9337 |
| Carcinogens | Carcinogens | 0.7035 |
| Fish Toxicity | High FHMT | 0.7489 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7743 |
| Honey Bee Toxicity | High HBT | 0.8715 |
| Biodegradation | Not ready biodegradable | 0.5514 |
| Acute Oral Toxicity | III | 0.7308 |
| Carcinogenicity (Three-class) | Non-required | 0.6217 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1979 | LogS |
| Caco-2 Permeability | 1.7291 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0627 | LD50, mol/kg |
| Fish Toxicity | 1.7494 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6589 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acyl thioesters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acyl thioesters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acyl thioester - Carbothioic s-ester - Thiocarboxylic acid ester - Sulfenyl compound - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. |
From ClassyFire