Allyl methyl sulfide
General Information
| Chemical name | Allyl methyl sulfide |
| CAS number | 10152-76-8 |
| COE number | 11429 |
| Flavouring type | substances |
| FL No. | 12.096 |
| 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 | 66282 |
| IUPAC Name | 3-methylsulfanylprop-1-ene |
| InChI | InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3 |
| InChI Key | NVLPQIPTCCLBEU-UHFFFAOYSA-N |
| Canonical SMILES | CSCC=C |
| Molecular Formula | C4H8S |
| Wikipedia | allyl methyl sulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 88.168 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 24.8 |
| 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 A 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 A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 25.3 |
| Monoisotopic Mass | 88.035 |
| Exact Mass | 88.035 |
| XLogP3 | None |
| XLogP3-AA | 1.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9840 |
| Human Intestinal Absorption | HIA+ | 0.9960 |
| Caco-2 Permeability | Caco2+ | 0.7109 |
| P-glycoprotein Substrate | Non-substrate | 0.7509 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9008 |
| Non-inhibitor | 0.9045 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8537 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4993 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8143 |
| CYP450 2D6 Substrate | Non-substrate | 0.8408 |
| CYP450 3A4 Substrate | Non-substrate | 0.7205 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7516 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8854 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9402 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8422 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9610 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8616 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8840 |
| Non-inhibitor | 0.9639 | |
| AMES Toxicity | Non AMES toxic | 0.6724 |
| Carcinogens | Carcinogens | 0.6251 |
| Fish Toxicity | High FHMT | 0.9323 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6549 |
| Honey Bee Toxicity | High HBT | 0.8419 |
| Biodegradation | Not ready biodegradable | 0.9264 |
| Acute Oral Toxicity | III | 0.8597 |
| Carcinogenicity (Three-class) | Non-required | 0.5153 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0523 | LogS |
| Caco-2 Permeability | 1.6780 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8143 | LD50, mol/kg |
| Fish Toxicity | 1.4323 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3375 | 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