2-ISOPROPYL-4,6-DIMETHYL and 4-ISOPROPYL-2,6-DIMETHYLDIHYDRO-1,3,5-DITHIAZINE (MIXTURE)
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | DIMETHYL ISOPROPYL DIHYDRO-1,3,5-DITHIAZINE, 2-ISOPROPYL-4,6-DIMETHYLDIHYDRO-4H-1,3,5-DITHIAZINE |
| Chemical Names: | DIHYDRO-2-ISOPROPYL-4,6-DIMETHYL-4H-1,3,5-DITHIAZINE AND DIHYDRO-4-ISOPROPYL-2,6-DIMETHYL-4H-1,3,5-DITHIAZINE |
| CAS number: | 104691-40-9 |
| JECFA number: | 1047 |
| FEMA number: | 3782 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Comments: | Secondary components do not raise a safety concern |
| Report: | TRS 913-JECFA 59/65, 111 |
| Tox Monograph: | FAS 50-JECFA 59/265 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/64 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 529055 |
| IUPAC Name | 4,6-dimethyl-2-propan-2-yl-1,3,5-dithiazinane |
| InChI | InChI=1S/C8H17NS2/c1-5(2)8-10-6(3)9-7(4)11-8/h5-9H,1-4H3 |
| InChI Key | ZNOHVVXGIQIPAU-UHFFFAOYSA-N |
| Canonical SMILES | CC1NC(SC(S1)C(C)C)C |
| Molecular Formula | C8H17NS2 |
| Wikipedia | 2-isopropyl-4,6-dimethyl-1,3,5-dithiazinane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 191.351 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 117.0 |
| 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 A A A A A A A A E A C 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 | 62.6 |
| Monoisotopic Mass | 191.08 |
| Exact Mass | 191.08 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9238 |
| Human Intestinal Absorption | HIA+ | 0.8971 |
| Caco-2 Permeability | Caco2+ | 0.6587 |
| P-glycoprotein Substrate | Non-substrate | 0.7713 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8936 |
| Non-inhibitor | 0.9955 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9033 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5229 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8516 |
| CYP450 2D6 Substrate | Non-substrate | 0.7607 |
| CYP450 3A4 Substrate | Non-substrate | 0.7008 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5736 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7966 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7390 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5697 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9686 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7544 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9895 |
| Non-inhibitor | 0.9357 | |
| AMES Toxicity | Non AMES toxic | 0.8299 |
| Carcinogens | Non-carcinogens | 0.8971 |
| Fish Toxicity | Low FHMT | 0.6449 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6542 |
| Honey Bee Toxicity | High HBT | 0.6857 |
| Biodegradation | Not ready biodegradable | 0.9451 |
| Acute Oral Toxicity | III | 0.6133 |
| Carcinogenicity (Three-class) | Non-required | 0.6011 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4871 | LogS |
| Caco-2 Permeability | 1.8043 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2946 | LD50, mol/kg |
| Fish Toxicity | 2.2263 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3651 | 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