ETHYL 3-(METHYLTHIO)-2-PROPENOATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | ETHYL 3-(METHYLTHIO)-2-PROPENOATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 77105-51-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 518791 |
| IUPAC Name | ethyl 3-methylsulfanylprop-2-enoate |
| InChI | InChI=1S/C6H10O2S/c1-3-8-6(7)4-5-9-2/h4-5H,3H2,1-2H3 |
| InChI Key | DNNJFSSUXIAKAI-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C=CSC |
| Molecular Formula | C6H10O2S |
| Wikipedia | (2E)-ethyl 3-(methylthio)-2-propenoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 146.204 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 110.0 |
| 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 i I A C D S C A A A A A A A A A A I A A A A A E A A B A A A I A A C A A A A A A A A I 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 A A A A A A = = |
| Topological Polar Surface Area | 51.6 |
| Monoisotopic Mass | 146.04 |
| Exact Mass | 146.04 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9676 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7076 |
| P-glycoprotein Substrate | Non-substrate | 0.8168 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9092 |
| Non-inhibitor | 0.9065 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9175 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6553 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8435 |
| CYP450 2D6 Substrate | Non-substrate | 0.9143 |
| CYP450 3A4 Substrate | Non-substrate | 0.6979 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7244 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9135 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9566 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9241 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9796 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7354 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9774 |
| Non-inhibitor | 0.9758 | |
| AMES Toxicity | Non AMES toxic | 0.7533 |
| Carcinogens | Carcinogens | 0.6639 |
| Fish Toxicity | High FHMT | 0.7866 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8186 |
| Honey Bee Toxicity | High HBT | 0.8945 |
| Biodegradation | Not ready biodegradable | 0.5269 |
| Acute Oral Toxicity | III | 0.8010 |
| Carcinogenicity (Three-class) | Non-required | 0.6646 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2941 | LogS |
| Caco-2 Permeability | 1.4596 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0089 | LD50, mol/kg |
| Fish Toxicity | 1.8811 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2633 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Vinylogous thioesters |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Vinylogous thioesters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Vinylogous thioester - Acrylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Thioenolether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as vinylogous thioesters. These are organic compounds containing a thioester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety. |
From ClassyFire