Methyl prop-1-enyl disulfide
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Methyl prop-1-enyl disulfide |
| CAS number | 5905-47-5 |
| JECFA number | 569 |
| Flavouring type | substances |
| FL No. | 12.075 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 90%; secondary components 3-4% dimethyl disulfide and 3-4% di-1-propenyl disulfide |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6164465 |
| IUPAC Name | (Z)-1-(methyldisulfanyl)prop-1-ene |
| InChI | InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3/b4-3- |
| InChI Key | FUDUFCLRGSEHAJ-ARJAWSKDSA-N |
| Canonical SMILES | CC=CSSC |
| Molecular Formula | C4H8S2 |
| Wikipedia | methyl propenyl 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 | 2 |
| Complexity | 40.8 |
| 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 | 1 |
| 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+ | 0.9767 |
| Human Intestinal Absorption | HIA+ | 0.9956 |
| Caco-2 Permeability | Caco2+ | 0.6478 |
| P-glycoprotein Substrate | Non-substrate | 0.8253 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9378 |
| Non-inhibitor | 0.9893 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9174 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5115 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8378 |
| CYP450 2D6 Substrate | Non-substrate | 0.8655 |
| CYP450 3A4 Substrate | Non-substrate | 0.7264 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7485 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7903 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8959 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8034 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9028 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6979 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9364 |
| Non-inhibitor | 0.9713 | |
| AMES Toxicity | Non AMES toxic | 0.8470 |
| Carcinogens | Carcinogens | 0.6956 |
| Fish Toxicity | High FHMT | 0.8006 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7096 |
| Honey Bee Toxicity | High HBT | 0.8910 |
| Biodegradation | Not ready biodegradable | 0.9035 |
| Acute Oral Toxicity | II | 0.5787 |
| Carcinogenicity (Three-class) | Non-required | 0.6400 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7467 | LogS |
| Caco-2 Permeability | 1.6350 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5604 | LD50, mol/kg |
| Fish Toxicity | 1.3851 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5037 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Organic disulfides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic disulfides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic disulfide - Sulfenyl compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). |
From ClassyFire