ETHYL THIOACETATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ETHYL THIOACETATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 625-60-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61171 |
| IUPAC Name | S-ethyl ethanethioate |
| InChI | InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3 |
| InChI Key | APTGPWJUOYMUCE-UHFFFAOYSA-N |
| Canonical SMILES | CCSC(=O)C |
| Molecular Formula | C4H8OS |
| Wikipedia | S-ethyl thiolacetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 104.167 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 51.5 |
| 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 A A C E 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 A A A A A A A A A A A A A A A A A A A A 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 = = |
| Topological Polar Surface Area | 42.4 |
| Monoisotopic Mass | 104.03 |
| Exact Mass | 104.03 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9829 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7468 |
| P-glycoprotein Substrate | Non-substrate | 0.7649 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9539 |
| Non-inhibitor | 0.9799 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9121 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4660 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7814 |
| CYP450 2D6 Substrate | Non-substrate | 0.8819 |
| CYP450 3A4 Substrate | Non-substrate | 0.7584 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6183 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8534 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9357 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8863 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9774 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8548 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9805 |
| Non-inhibitor | 0.9566 | |
| AMES Toxicity | Non AMES toxic | 0.9713 |
| Carcinogens | Carcinogens | 0.7308 |
| Fish Toxicity | High FHMT | 0.8610 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9612 |
| Honey Bee Toxicity | High HBT | 0.8688 |
| Biodegradation | Not ready biodegradable | 0.5134 |
| Acute Oral Toxicity | III | 0.8036 |
| Carcinogenicity (Three-class) | Non-required | 0.7410 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7232 | LogS |
| Caco-2 Permeability | 1.6321 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8906 | LD50, mol/kg |
| Fish Toxicity | 1.9206 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2587 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Thiocarboxylic acids and derivatives |
| Subclass | Thioesters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thioesters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carbothioic s-ester - Thiocarboxylic acid ester - Sulfenyl compound - 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 thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S). |
From ClassyFire