S-METHYL 3-METHYLBUTANETHIOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | S-METHYL 3-METHYLBUTANETHIOATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 23747-45-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 90246 |
| IUPAC Name | S-methyl 3-methylbutanethioate |
| InChI | InChI=1S/C6H12OS/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 |
| InChI Key | MPLWTJZAFOVXKP-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC(=O)SC |
| Molecular Formula | C6H12OS |
| Wikipedia | S-methyl 3-methylbutanethioate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 132.221 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 78.6 |
| 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 B A g A A A A A A A A A A A A A A A A A A A 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 = = |
| Topological Polar Surface Area | 42.4 |
| Monoisotopic Mass | 132.061 |
| Exact Mass | 132.061 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9839 |
| Human Intestinal Absorption | HIA+ | 0.9930 |
| Caco-2 Permeability | Caco2+ | 0.7047 |
| P-glycoprotein Substrate | Non-substrate | 0.7714 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9203 |
| Non-inhibitor | 0.9693 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9269 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4861 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7528 |
| CYP450 2D6 Substrate | Non-substrate | 0.8346 |
| CYP450 3A4 Substrate | Non-substrate | 0.6507 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7538 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9076 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9356 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9179 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9884 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9362 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9798 |
| Non-inhibitor | 0.9430 | |
| AMES Toxicity | Non AMES toxic | 0.9353 |
| Carcinogens | Carcinogens | 0.6285 |
| Fish Toxicity | High FHMT | 0.9351 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7838 |
| Honey Bee Toxicity | High HBT | 0.8703 |
| Biodegradation | Not ready biodegradable | 0.6887 |
| Acute Oral Toxicity | III | 0.6918 |
| Carcinogenicity (Three-class) | Non-required | 0.7374 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6161 | LogS |
| Caco-2 Permeability | 1.6348 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9223 | LD50, mol/kg |
| Fish Toxicity | 1.3527 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1272 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acyl thioesters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acyl thioesters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acyl thioester - Carbothioic s-ester - Thiocarboxylic acid ester - Sulfenyl compound - Thiocarboxylic 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 fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. |
From ClassyFire