METHYL THIOBUTYRATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | S-METHYL BUTANETHIOATE |
| CAS number: | 2432-51-1 |
| COE number: | 2328 |
| JECFA number: | 484 |
| FEMA number: | 3310 |
| 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 | 62444 |
| IUPAC Name | S-methyl butanethioate |
| InChI | InChI=1S/C5H10OS/c1-3-4-5(6)7-2/h3-4H2,1-2H3 |
| InChI Key | GRLJIIJNZJVMGP-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)SC |
| Molecular Formula | C5H10OS |
| Wikipedia | methyl thiobutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 118.194 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 61.1 |
| 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 C A 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 A A A A A A A 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 | 118.045 |
| Exact Mass | 118.045 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9904 |
| Human Intestinal Absorption | HIA+ | 0.9925 |
| Caco-2 Permeability | Caco2+ | 0.7850 |
| P-glycoprotein Substrate | Non-substrate | 0.7433 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9183 |
| Non-inhibitor | 0.9548 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9024 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3543 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7927 |
| CYP450 2D6 Substrate | Non-substrate | 0.8369 |
| CYP450 3A4 Substrate | Non-substrate | 0.6634 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5479 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9049 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9400 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9164 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9902 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8987 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9542 |
| Non-inhibitor | 0.8902 | |
| AMES Toxicity | Non AMES toxic | 0.9599 |
| Carcinogens | Carcinogens | 0.5210 |
| Fish Toxicity | High FHMT | 0.7256 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5746 |
| Honey Bee Toxicity | High HBT | 0.8015 |
| Biodegradation | Ready biodegradable | 0.7272 |
| Acute Oral Toxicity | III | 0.8068 |
| Carcinogenicity (Three-class) | Non-required | 0.7712 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3647 | LogS |
| Caco-2 Permeability | 1.7102 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0034 | LD50, mol/kg |
| Fish Toxicity | 1.7349 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8288 | 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