Allyl propyl sulfide
General Information
| Chemical name | Allyl propyl sulfide |
| CAS number | 27817-67-0 |
| COE number | 11434 |
| Flavouring type | substances |
| FL No. | 12.099 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 98781 |
| IUPAC Name | 1-prop-2-enylsulfanylpropane |
| InChI | InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3 |
| InChI Key | JMLIYQJQKZYHDQ-UHFFFAOYSA-N |
| Canonical SMILES | CCCSCC=C |
| Molecular Formula | C6H12S |
| Wikipedia | 3-(propylthio)propene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.222 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 41.4 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 G A Q A A A A A C A C E Q A C C A A A A A A i A A C B C A A A A A A A A A B A I A A A A A A A A A A A g A Q A 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 = = |
| Topological Polar Surface Area | 25.3 |
| Monoisotopic Mass | 116.066 |
| Exact Mass | 116.066 |
| 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+ | 0.9785 |
| Human Intestinal Absorption | HIA+ | 0.9971 |
| Caco-2 Permeability | Caco2+ | 0.7265 |
| P-glycoprotein Substrate | Non-substrate | 0.5920 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7520 |
| Non-inhibitor | 0.8563 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8385 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5264 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8383 |
| CYP450 2D6 Substrate | Non-substrate | 0.8119 |
| CYP450 3A4 Substrate | Non-substrate | 0.7235 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6520 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8714 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9083 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8318 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9575 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7024 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6997 |
| Non-inhibitor | 0.8689 | |
| AMES Toxicity | Non AMES toxic | 0.9302 |
| Carcinogens | Carcinogens | 0.6230 |
| Fish Toxicity | High FHMT | 0.9650 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7797 |
| Honey Bee Toxicity | High HBT | 0.7852 |
| Biodegradation | Not ready biodegradable | 0.9202 |
| Acute Oral Toxicity | III | 0.8351 |
| Carcinogenicity (Three-class) | Non-required | 0.3747 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0265 | LogS |
| Caco-2 Permeability | 1.5919 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7505 | LD50, mol/kg |
| Fish Toxicity | 1.0428 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5391 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Allyl sulfur compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Allyl sulfur compounds |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Allyl sulfur compound - Dialkylthioether - Sulfenyl compound - Thioether - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as allyl sulfur compounds. These are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. |
From ClassyFire