METHYL ISOBUTANETHIOATE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 42075-42-3 |
| JECFA number: | 1937 |
| FEMA number: | 4586 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/124 |
| Tox Monograph: | FAS 64-JECFA 73/255 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 537722 |
| IUPAC Name | S-methyl 2-methylpropanethioate |
| InChI | InChI=1S/C5H10OS/c1-4(2)5(6)7-3/h4H,1-3H3 |
| InChI Key | JODNYDRGCYHKRC-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(=O)SC |
| Molecular Formula | C5H10OS |
| Wikipedia | methyl isobutanethioate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 118.194 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 68.5 |
| 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 D Q C A 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 E 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 A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 42.4 |
| Monoisotopic Mass | 118.045 |
| Exact Mass | 118.045 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| 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+ | 0.9720 |
| Human Intestinal Absorption | HIA+ | 0.9940 |
| Caco-2 Permeability | Caco2+ | 0.6841 |
| P-glycoprotein Substrate | Non-substrate | 0.8312 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9514 |
| Non-inhibitor | 0.9776 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9386 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5018 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7612 |
| CYP450 2D6 Substrate | Non-substrate | 0.8745 |
| CYP450 3A4 Substrate | Non-substrate | 0.6887 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8185 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8859 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9558 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9114 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9856 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8894 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9857 |
| Non-inhibitor | 0.9597 | |
| AMES Toxicity | Non AMES toxic | 0.8593 |
| Carcinogens | Carcinogens | 0.6349 |
| Fish Toxicity | High FHMT | 0.7737 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6046 |
| Honey Bee Toxicity | High HBT | 0.8978 |
| Biodegradation | Not ready biodegradable | 0.6790 |
| Acute Oral Toxicity | III | 0.6137 |
| Carcinogenicity (Three-class) | Non-required | 0.6923 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2356 | LogS |
| Caco-2 Permeability | 1.7430 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8731 | LD50, mol/kg |
| Fish Toxicity | 2.0337 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4312 | 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