3-METHYL-1,2,4-TRITHIANE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 3-METHYL-1,2,4-TRITHIANE |
| CAS number: | 43040-01-3 |
| JECFA number: | 574 |
| FEMA number: | 3718 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1999 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 896-JECFA 53/32 |
| Tox Monograph: | FAS 44-JECFA 53/125 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/154 (2000) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 65290 |
| IUPAC Name | 3-methyl-1,2,4-trithiane |
| InChI | InChI=1S/C4H8S3/c1-4-5-2-3-6-7-4/h4H,2-3H2,1H3 |
| InChI Key | UXPUEXDAOSQIQS-UHFFFAOYSA-N |
| Canonical SMILES | CC1SCCSS1 |
| Molecular Formula | C4H8S3 |
| Wikipedia | 3-methyl-1,2,4-trithiane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.288 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 54.9 |
| 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 k A A A A A A A A A A A A A A A A G A Q A A A A A A A C E Q A C C A A A A A A g A A A A A A A A A A Q A 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 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 = = |
| Topological Polar Surface Area | 75.9 |
| Monoisotopic Mass | 151.979 |
| Exact Mass | 151.979 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9806 |
| Human Intestinal Absorption | HIA+ | 0.9623 |
| Caco-2 Permeability | Caco2+ | 0.6109 |
| P-glycoprotein Substrate | Non-substrate | 0.5905 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9373 |
| Non-inhibitor | 0.9934 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7288 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5745 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7799 |
| CYP450 2D6 Substrate | Non-substrate | 0.7882 |
| CYP450 3A4 Substrate | Non-substrate | 0.7343 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6271 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7285 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8076 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6930 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9255 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7129 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9263 |
| Non-inhibitor | 0.9243 | |
| AMES Toxicity | Non AMES toxic | 0.7607 |
| Carcinogens | Non-carcinogens | 0.8210 |
| Fish Toxicity | Low FHMT | 0.7794 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6050 |
| Honey Bee Toxicity | High HBT | 0.7213 |
| Biodegradation | Not ready biodegradable | 0.8016 |
| Acute Oral Toxicity | III | 0.5851 |
| Carcinogenicity (Three-class) | Non-required | 0.5265 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2049 | LogS |
| Caco-2 Permeability | 1.6453 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4228 | LD50, mol/kg |
| Fish Toxicity | 2.0847 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1528 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Trithianes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Trithianes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Trithiane - Organic disulfide - Dialkylthioether - Thioether - Hydrocarbon derivative - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms. |
From ClassyFire