METHYL 1-PROPENYL SULFIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 10152-77-9 |
| JECFA number: | 1910 |
| FEMA number: | 4574 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/124 |
| Tox Monograph: | FAS 64-JECFA 73/255 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 142629 |
| IUPAC Name | 1-methylsulfanylprop-1-ene |
| InChI | InChI=1S/C4H8S/c1-3-4-5-2/h3-4H,1-2H3 |
| InChI Key | YJOGCMRDEUBRJD-UHFFFAOYSA-N |
| Canonical SMILES | CC=CSC |
| Molecular Formula | C4H8S |
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 | 1 |
| Complexity | 30.6 |
| 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 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 | 25.3 |
| Monoisotopic Mass | 88.035 |
| Exact Mass | 88.035 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| 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 | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9702 |
| Human Intestinal Absorption | HIA+ | 0.9943 |
| Caco-2 Permeability | Caco2+ | 0.7373 |
| P-glycoprotein Substrate | Non-substrate | 0.8394 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9567 |
| Non-inhibitor | 0.9735 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9187 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5470 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8100 |
| CYP450 2D6 Substrate | Non-substrate | 0.8647 |
| CYP450 3A4 Substrate | Non-substrate | 0.7355 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8388 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8978 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9449 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8843 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9793 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7883 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9597 |
| Non-inhibitor | 0.9728 | |
| AMES Toxicity | Non AMES toxic | 0.8349 |
| Carcinogens | Carcinogens | 0.6553 |
| Fish Toxicity | High FHMT | 0.7458 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7450 |
| Honey Bee Toxicity | High HBT | 0.8878 |
| Biodegradation | Not ready biodegradable | 0.9413 |
| Acute Oral Toxicity | III | 0.6867 |
| Carcinogenicity (Three-class) | Non-required | 0.5708 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0457 | LogS |
| Caco-2 Permeability | 1.7303 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9691 | LD50, mol/kg |
| Fish Toxicity | 2.0362 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3995 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Thioenol ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thioenol ethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Thioenolether - Sulfenyl compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as thioenol ethers. These are compounds containing the enol ether functional group, with the formula R3SCR2=CR1. |
From ClassyFire