ETHYL 3-(METHYLTHIO)BUTYRATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | ETHYL 3-(METHYLTHIO)BUTYRATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 233665-96-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 22213645 |
| IUPAC Name | ethyl 3-methylsulfanylbutanoate |
| InChI | InChI=1S/C7H14O2S/c1-4-9-7(8)5-6(2)10-3/h6H,4-5H2,1-3H3 |
| InChI Key | OBOGJNGOEGQVPL-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)CC(C)SC |
| Molecular Formula | C7H14O2S |
| Wikipedia | ethyl 3-(methylthio)butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 162.247 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 104.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M 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 k w A K C C A A A B A g I A A C Q C 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 C A A A E A A A A A A A A A A A A A A A A A A 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 | 51.6 |
| Monoisotopic Mass | 162.071 |
| Exact Mass | 162.071 |
| XLogP3 | None |
| XLogP3-AA | 1.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9822 |
| Human Intestinal Absorption | HIA+ | 0.9952 |
| Caco-2 Permeability | Caco2+ | 0.6602 |
| P-glycoprotein Substrate | Non-substrate | 0.7454 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8719 |
| Non-inhibitor | 0.9408 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9187 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6286 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8235 |
| CYP450 2D6 Substrate | Non-substrate | 0.8777 |
| CYP450 3A4 Substrate | Non-substrate | 0.6349 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7097 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8773 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9369 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8989 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9501 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8647 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9868 |
| Non-inhibitor | 0.8500 | |
| AMES Toxicity | Non AMES toxic | 0.8915 |
| Carcinogens | Carcinogens | 0.6449 |
| Fish Toxicity | High FHMT | 0.8840 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7350 |
| Honey Bee Toxicity | High HBT | 0.8639 |
| Biodegradation | Ready biodegradable | 0.7187 |
| Acute Oral Toxicity | III | 0.7402 |
| Carcinogenicity (Three-class) | Non-required | 0.6361 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0319 | LogS |
| Caco-2 Permeability | 1.3740 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1237 | LD50, mol/kg |
| Fish Toxicity | 1.8776 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2374 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Carboxylic acid ester - Dialkylthioether - Sulfenyl compound - Thioether - Monocarboxylic 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 acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire