2,4,6-Trimethyl-1,3,5-trithiane
General Information
| Chemical name | 2,4,6-Trimethyl-1,3,5-trithiane |
| CAS number | 2765-04-0 |
| Flavouring type | substances |
| FL No. | 15.110 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 17696 |
| IUPAC Name | 2,4,6-trimethyl-1,3,5-trithiane |
| InChI | InChI=1S/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 |
| InChI Key | XQVYLDFSPBXACS-UHFFFAOYSA-N |
| Canonical SMILES | CC1SC(SC(S1)C)C |
| Molecular Formula | C6H12S3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 180.342 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 63.3 |
| 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 | 180.01 |
| Exact Mass | 180.01 |
| XLogP3 | None |
| XLogP3-AA | 3.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9672 |
| Human Intestinal Absorption | HIA+ | 0.9640 |
| Caco-2 Permeability | Caco2+ | 0.7109 |
| P-glycoprotein Substrate | Non-substrate | 0.7571 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9324 |
| Non-inhibitor | 0.9808 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9137 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4815 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7691 |
| CYP450 2D6 Substrate | Non-substrate | 0.8193 |
| CYP450 3A4 Substrate | Non-substrate | 0.7611 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6508 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8190 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8431 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7651 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8775 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6823 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9817 |
| Non-inhibitor | 0.9504 | |
| AMES Toxicity | Non AMES toxic | 0.8935 |
| Carcinogens | Non-carcinogens | 0.7462 |
| Fish Toxicity | Low FHMT | 0.7730 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7706 |
| Honey Bee Toxicity | High HBT | 0.8285 |
| Biodegradation | Not ready biodegradable | 0.9435 |
| Acute Oral Toxicity | III | 0.6143 |
| Carcinogenicity (Three-class) | Non-required | 0.4992 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8921 | LogS |
| Caco-2 Permeability | 1.8740 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6503 | LD50, mol/kg |
| Fish Toxicity | 1.9965 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1298 | 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 - Thioacetal - 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