Methyl propyl trisulfide
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Methyl propyl trisulfide |
| CAS number | 17619-36-2 |
| COE number | 586 |
| JECFA number | 584 |
| Flavouring type | substances |
| FL No. | 12.020 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 45%; secondary components 25% dipropyl trisulfide, 12% dipropyl disulfide, 14% dimethyl disulfide and 3% methyl propyl sulfide |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5319765 |
| IUPAC Name | 1-(methyltrisulfanyl)propane |
| InChI | InChI=1S/C4H10S3/c1-3-4-6-7-5-2/h3-4H2,1-2H3 |
| InChI Key | ZOYASYRPGHCQHW-UHFFFAOYSA-N |
| Canonical SMILES | CCCSSSC |
| Molecular Formula | C4H10S3 |
| Wikipedia | methyl propyl trisulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.304 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 30.1 |
| 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 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 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 | 75.9 |
| Monoisotopic Mass | 153.994 |
| Exact Mass | 153.994 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| 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+ | 0.9862 |
| Human Intestinal Absorption | HIA+ | 0.9922 |
| Caco-2 Permeability | Caco2+ | 0.6345 |
| P-glycoprotein Substrate | Non-substrate | 0.7758 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9086 |
| Non-inhibitor | 0.9638 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8764 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4172 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8403 |
| CYP450 2D6 Substrate | Non-substrate | 0.8077 |
| CYP450 3A4 Substrate | Non-substrate | 0.6544 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7395 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8283 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8747 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8226 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9777 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7921 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8667 |
| Non-inhibitor | 0.8795 | |
| AMES Toxicity | Non AMES toxic | 0.8618 |
| Carcinogens | Carcinogens | 0.6587 |
| Fish Toxicity | Low FHMT | 0.6202 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6046 |
| Honey Bee Toxicity | High HBT | 0.7971 |
| Biodegradation | Ready biodegradable | 0.6118 |
| Acute Oral Toxicity | III | 0.5233 |
| Carcinogenicity (Three-class) | Non-required | 0.6256 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5428 | LogS |
| Caco-2 Permeability | 1.5486 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6614 | LD50, mol/kg |
| Fish Toxicity | 1.7807 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9551 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Organic trisulfides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic trisulfides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic trisulfide - Sulfenyl compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). |
From ClassyFire