ALLYL METHYL DISULFIDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ALLYL METHYL DISULFIDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 2179-58-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62434 |
| IUPAC Name | 3-(methyldisulfanyl)prop-1-ene |
| InChI | InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3 |
| InChI Key | XNZOTQPMYMCTBZ-UHFFFAOYSA-N |
| Canonical SMILES | CSSCC=C |
| Molecular Formula | C4H8S2 |
| Wikipedia | allyl methyl disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 120.228 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 34.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g A A B 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 A A G A Q A A A A A C A C E Q A C C A A A A A A C A A C B C 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 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 | 50.6 |
| Monoisotopic Mass | 120.007 |
| Exact Mass | 120.007 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9804 |
| Human Intestinal Absorption | HIA+ | 0.9918 |
| Caco-2 Permeability | Caco2+ | 0.6363 |
| P-glycoprotein Substrate | Non-substrate | 0.7586 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8993 |
| Non-inhibitor | 0.9758 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8320 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4791 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8261 |
| CYP450 2D6 Substrate | Non-substrate | 0.8415 |
| CYP450 3A4 Substrate | Non-substrate | 0.7186 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6795 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7827 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8913 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7521 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9099 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7100 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9003 |
| Non-inhibitor | 0.9718 | |
| AMES Toxicity | Non AMES toxic | 0.7409 |
| Carcinogens | Carcinogens | 0.6503 |
| Fish Toxicity | High FHMT | 0.9760 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8542 |
| Honey Bee Toxicity | High HBT | 0.8751 |
| Biodegradation | Not ready biodegradable | 0.9415 |
| Acute Oral Toxicity | II | 0.5720 |
| Carcinogenicity (Three-class) | Non-required | 0.6454 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0709 | LogS |
| Caco-2 Permeability | 1.5337 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6243 | LD50, mol/kg |
| Fish Toxicity | 0.8632 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0654 | 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 - Dialkyldisulfide - Organic disulfide - Sulfenyl compound - 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