ALLYL THIOHEXANOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ALLYL THIOHEXANOATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 156420-69-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 57370186 |
| IUPAC Name | O-prop-2-enyl hexanethioate |
| InChI | InChI=1S/C9H16OS/c1-3-5-6-7-9(11)10-8-4-2/h4H,2-3,5-8H2,1H3 |
| InChI Key | AAZYSSVFOKJVHU-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(=S)OCC=C |
| Molecular Formula | C9H16OS |
| Wikipedia | allyl thiohexanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 172.286 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 121.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 C A C g w A I C A A A A B A C E A C B C A A A A A A A A A A A I A A A A A A A A B A I A I Q A C A A A E A A A A I 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 = = |
| Topological Polar Surface Area | 41.3 |
| Monoisotopic Mass | 172.092 |
| Exact Mass | 172.092 |
| XLogP3 | None |
| XLogP3-AA | 3.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9843 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6675 |
| P-glycoprotein Substrate | Non-substrate | 0.7155 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7143 |
| Non-inhibitor | 0.8668 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8521 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4334 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7978 |
| CYP450 2D6 Substrate | Non-substrate | 0.8452 |
| CYP450 3A4 Substrate | Non-substrate | 0.6596 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5090 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8216 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9222 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7631 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8790 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5553 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8259 |
| Non-inhibitor | 0.7930 | |
| AMES Toxicity | Non AMES toxic | 0.8644 |
| Carcinogens | Carcinogens | 0.5535 |
| Fish Toxicity | High FHMT | 0.9953 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9447 |
| Honey Bee Toxicity | High HBT | 0.8595 |
| Biodegradation | Not ready biodegradable | 0.8967 |
| Acute Oral Toxicity | III | 0.8721 |
| Carcinogenicity (Three-class) | Non-required | 0.6084 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6813 | LogS |
| Caco-2 Permeability | 1.3369 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0562 | LD50, mol/kg |
| Fish Toxicity | -0.0050 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5790 | 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 o-ester - Thiocarboxylic acid ester - Organic oxygen compound - Hydrocarbon derivative - Thiocarbonyl group - Organosulfur compound - Organooxygen compound - 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