METHYL (METHYLTHIO)ACETATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | METHYL 2-(METHYLTHIO)ACETATE, (METHYLTHIO)ACETIC ACID METHYL ESTER |
| CAS number: | 16630-66-3 |
| JECFA number: | 1691 |
| FEMA number: | 4003 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4-JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 85522 |
| IUPAC Name | methyl 2-methylsulfanylacetate |
| InChI | InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3 |
| InChI Key | HZYCAKGEXXKCDM-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)CSC |
| Molecular Formula | C4H8O2S |
| Wikipedia | methyl (methylthio)acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 120.166 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 62.7 |
| 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 A A C E 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 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 A A A A A A A A A A = = |
| Topological Polar Surface Area | 51.6 |
| Monoisotopic Mass | 120.025 |
| Exact Mass | 120.025 |
| XLogP3 | None |
| XLogP3-AA | 0.8 |
| 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+ | 0.9899 |
| Human Intestinal Absorption | HIA+ | 0.9967 |
| Caco-2 Permeability | Caco2+ | 0.6705 |
| P-glycoprotein Substrate | Non-substrate | 0.7475 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9178 |
| Non-inhibitor | 0.9807 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8909 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7099 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8355 |
| CYP450 2D6 Substrate | Non-substrate | 0.8892 |
| CYP450 3A4 Substrate | Non-substrate | 0.6612 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7937 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9551 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9598 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9524 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9904 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9738 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9634 |
| Non-inhibitor | 0.9635 | |
| AMES Toxicity | Non AMES toxic | 0.9463 |
| Carcinogens | Carcinogens | 0.6051 |
| Fish Toxicity | High FHMT | 0.6923 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8918 |
| Honey Bee Toxicity | High HBT | 0.8270 |
| Biodegradation | Ready biodegradable | 0.5408 |
| Acute Oral Toxicity | III | 0.6507 |
| Carcinogenicity (Three-class) | Non-required | 0.7263 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.0288 | LogS |
| Caco-2 Permeability | 1.3792 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9510 | LD50, mol/kg |
| Fish Toxicity | 1.7870 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0088 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Intermediate Tree Nodes | Carboxylic acid esters |
| Direct Parent | Methyl esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Methyl ester - Dialkylthioether - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - 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 methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. |
From ClassyFire