5,6-Dihydro-2,4,6-tris(2-methylpropyl)4H-1,3,5-dithiazine
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 5,6-Dihydro-2,4,6-tris(2-methylpropyl)4H-1,3,5-dithiazine |
| CAS number | 74595-94-1 |
| JECFA number | 1048 |
| Flavouring type | substances |
| FL No. | 15.113 |
| 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 | 46941523 |
| IUPAC Name | 2,4,6-tris(2-methylpropyl)-1,3,5-dithiazinane |
| InChI | InChI=1S/C15H31NS2/c1-10(2)7-13-16-14(8-11(3)4)18-15(17-13)9-12(5)6/h10-16H,7-9H2,1-6H3 |
| InChI Key | RQGPQWUKHADVPF-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC1NC(SC(S1)CC(C)C)CC(C)C |
| Molecular Formula | C15H31NS2 |
| Wikipedia | trans-2,4,6-triisobutyl-5,6-dihydro-4H-1,3,5-dithiazine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 289.54 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 211.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y 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 s A A A A A A A A A A A A A A A A H A Q Q A A A A D Q D F Q A S C A A L A A A g A A A A A A A A A A Q B A A B A A A I A I A A A A A A A g g A A E A A A A E A C g A A A A A A A I 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 | 62.6 |
| Monoisotopic Mass | 289.19 |
| Exact Mass | 289.19 |
| XLogP3 | None |
| XLogP3-AA | 6.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9496 |
| Human Intestinal Absorption | HIA+ | 0.8855 |
| Caco-2 Permeability | Caco2+ | 0.5817 |
| P-glycoprotein Substrate | Non-substrate | 0.6457 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8184 |
| Non-inhibitor | 0.9807 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8413 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6050 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8327 |
| CYP450 2D6 Substrate | Non-substrate | 0.5940 |
| CYP450 3A4 Substrate | Non-substrate | 0.6565 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5064 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8253 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6362 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7153 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9658 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7739 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9786 |
| Non-inhibitor | 0.9055 | |
| AMES Toxicity | Non AMES toxic | 0.7131 |
| Carcinogens | Non-carcinogens | 0.9109 |
| Fish Toxicity | High FHMT | 0.8293 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9296 |
| Honey Bee Toxicity | High HBT | 0.6086 |
| Biodegradation | Not ready biodegradable | 0.9691 |
| Acute Oral Toxicity | III | 0.6108 |
| Carcinogenicity (Three-class) | Non-required | 0.6797 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2721 | LogS |
| Caco-2 Permeability | 1.4760 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4467 | LD50, mol/kg |
| Fish Toxicity | 1.6605 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5222 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azacyclic compounds |
| Subclass | Dithiazinanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3,5-dithiazinanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | 1,3,5-dithiazinane - Thioacetal - Dialkylthioether - Hemithioaminal - Thioether - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively. |
From ClassyFire