S-Isopropyl 3-methylbut-2-enethioate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | S-Isopropyl 3-methylbut-2-enethioate |
| CAS number | 34365-79-2 |
| JECFA number | 1679 |
| Flavouring type | substances |
| FL No. | 12.134 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 118658 |
| IUPAC Name | S-propan-2-yl 3-methylbut-2-enethioate |
| InChI | InChI=1S/C8H14OS/c1-6(2)5-8(9)10-7(3)4/h5,7H,1-4H3 |
| InChI Key | IZVXTRDVESJRTA-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)SC(=O)C=C(C)C |
| Molecular Formula | C8H14OS |
| Wikipedia | S-isopropyl 3-methylthiocrotonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.259 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 143.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 A C E w A C C A A A A A A i I A i B S A A A A A A A A A B A A C A A A A E A A A A A A A Q A A A A A A A A A g A Q 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 | 158.077 |
| Exact Mass | 158.077 |
| XLogP3 | None |
| XLogP3-AA | 2.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9326 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6623 |
| P-glycoprotein Substrate | Non-substrate | 0.7600 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8187 |
| Non-inhibitor | 0.9670 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9349 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3501 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7845 |
| CYP450 2D6 Substrate | Non-substrate | 0.8901 |
| CYP450 3A4 Substrate | Non-substrate | 0.6327 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7906 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7598 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9272 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8086 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9510 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5385 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9699 |
| Non-inhibitor | 0.9517 | |
| AMES Toxicity | Non AMES toxic | 0.8359 |
| Carcinogens | Carcinogens | 0.6858 |
| Fish Toxicity | High FHMT | 0.9115 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9298 |
| Honey Bee Toxicity | High HBT | 0.9280 |
| Biodegradation | Not ready biodegradable | 0.5758 |
| Acute Oral Toxicity | III | 0.7468 |
| Carcinogenicity (Three-class) | Non-required | 0.5403 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2497 | LogS |
| Caco-2 Permeability | 1.7618 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0244 | LD50, mol/kg |
| Fish Toxicity | 0.5687 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2002 | 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