2-METHYL-1,3-DITHIOLANE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 2-METHYL-1,3-DITHIOLANE |
| CAS number: | 5616-51-3 |
| JECFA number: | 534 |
| FEMA number: | 3705 |
| 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 7/FNP 52 Add.7/120 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 21828 |
| IUPAC Name | 2-methyl-1,3-dithiolane |
| InChI | InChI=1S/C4H8S2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3 |
| InChI Key | CARJCVDELAMAEJ-UHFFFAOYSA-N |
| Canonical SMILES | CC1SCCS1 |
| Molecular Formula | C4H8S2 |
| Wikipedia | 2-methyl-1,3-dithiolane |
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 | 0 |
| Complexity | 38.8 |
| 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 S 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 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 | 50.6 |
| Monoisotopic Mass | 120.007 |
| Exact Mass | 120.007 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| 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+ | 0.9828 |
| Human Intestinal Absorption | HIA+ | 0.9835 |
| Caco-2 Permeability | Caco2+ | 0.5942 |
| P-glycoprotein Substrate | Non-substrate | 0.6799 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9481 |
| Non-inhibitor | 0.9530 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7200 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6850 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7286 |
| CYP450 2D6 Substrate | Non-substrate | 0.8107 |
| CYP450 3A4 Substrate | Non-substrate | 0.7263 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7093 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7931 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7679 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6799 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9785 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6482 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9635 |
| Non-inhibitor | 0.9338 | |
| AMES Toxicity | Non AMES toxic | 0.8779 |
| Carcinogens | Non-carcinogens | 0.8183 |
| Fish Toxicity | Low FHMT | 0.6432 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5902 |
| Honey Bee Toxicity | High HBT | 0.7422 |
| Biodegradation | Not ready biodegradable | 0.7927 |
| Acute Oral Toxicity | III | 0.6706 |
| Carcinogenicity (Three-class) | Danger | 0.4842 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9467 | LogS |
| Caco-2 Permeability | 1.4896 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0846 | LD50, mol/kg |
| Fish Toxicity | 2.3758 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1984 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dithiolanes |
| Subclass | 1,3-dithiolanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3-dithiolanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | 1,3-dithiolane - Thioacetal - Dialkylthioether - Thioether - Hydrocarbon derivative - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3-dithiolanes. These are organic compounds containing a 1,3-dithiolane ring. 1,3-dithiolane moiety is a 5-membered saturated aliphatic ring with three carbon atoms, and two sulfur atoms at the 1- and 3- ring positions. |
From ClassyFire