METHYLTHIO 2-(ACETYLOXY)PROPIONATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | METHYLTHIO 2-(ACETYLOXY)PROPIONATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 74586-09-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 57509249 |
| IUPAC Name | (1-methylsulfanyl-1-oxopropan-2-yl) acetate |
| InChI | InChI=1S/C6H10O3S/c1-4(6(8)10-3)9-5(2)7/h4H,1-3H3 |
| InChI Key | BYXWIZRQYXPTSL-UHFFFAOYSA-N |
| Canonical SMILES | CC(C(=O)SC)OC(=O)C |
| Molecular Formula | C6H10O3S |
| Wikipedia | S-methyl 2-(acetyloxy)propanethioate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 162.203 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 144.0 |
| 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 B S g w A K C C A A A B A g I A A C Q C A I A A A A A A B A A A A F A A A A A A A A g A A Q C 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 | 68.7 |
| Monoisotopic Mass | 162.035 |
| Exact Mass | 162.035 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| 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+ | 0.9465 |
| Human Intestinal Absorption | HIA+ | 0.9859 |
| Caco-2 Permeability | Caco2- | 0.5117 |
| P-glycoprotein Substrate | Non-substrate | 0.8349 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7634 |
| Non-inhibitor | 0.7689 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9470 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8249 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8113 |
| CYP450 2D6 Substrate | Non-substrate | 0.8975 |
| CYP450 3A4 Substrate | Non-substrate | 0.6724 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8750 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8524 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9622 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8988 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9556 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8957 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9942 |
| Non-inhibitor | 0.9595 | |
| AMES Toxicity | Non AMES toxic | 0.5497 |
| Carcinogens | Carcinogens | 0.5507 |
| Fish Toxicity | High FHMT | 0.6526 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9503 |
| Honey Bee Toxicity | High HBT | 0.8966 |
| Biodegradation | Ready biodegradable | 0.6362 |
| Acute Oral Toxicity | III | 0.7855 |
| Carcinogenicity (Three-class) | Non-required | 0.6891 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1194 | LogS |
| Caco-2 Permeability | 0.9358 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8976 | LD50, mol/kg |
| Fish Toxicity | 2.4679 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5063 | 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 - Carboxylic acid ester - Sulfenyl compound - 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 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