2 OR 4-ISOBUTYL-(4 OR 2),6-DIMETHYLDIHYDRO-4H-1,3,5-DITHIAZINE
Relevant Data
Food Additives Approved by WHO:
- 2-ISOBUTYL-4,6-DIMETHYLDIHYDRO-1,3,5-DITHIAZINE and 4-ISOBUTYL-2,6-DIMETHYLDIHYDRO-1,3,5-DITHIAZINE (MIXTURE) [show]
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2 OR 4-ISOBUTYL-(4 OR 2),6-DIMETHYLDIHYDRO-4H-1,3,5-DITHIAZINE |
| FEMA Number | 3781 |
| CAS Reg.No.(or other ID) | 101517-87-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 529056 |
| IUPAC Name | 4,6-dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane |
| InChI | InChI=1S/C9H19NS2/c1-6(2)5-9-11-7(3)10-8(4)12-9/h6-10H,5H2,1-4H3 |
| InChI Key | FVPPILNIVWRBNY-UHFFFAOYSA-N |
| Canonical SMILES | CC1NC(SC(S1)CC(C)C)C |
| Molecular Formula | C9H19NS2 |
| Wikipedia | 2-isobutyl-4,6-dimethyl-1,3,5-dithiazinane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 205.378 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 129.0 |
| 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 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 | 205.096 |
| Exact Mass | 205.096 |
| XLogP3 | None |
| XLogP3-AA | 3.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9764 |
| Human Intestinal Absorption | HIA+ | 0.7578 |
| Caco-2 Permeability | Caco2+ | 0.6043 |
| P-glycoprotein Substrate | Non-substrate | 0.7208 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8352 |
| Non-inhibitor | 0.9722 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8757 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4768 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8336 |
| CYP450 2D6 Substrate | Non-substrate | 0.6999 |
| CYP450 3A4 Substrate | Non-substrate | 0.6491 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5406 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8002 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6495 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6778 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9160 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6675 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9861 |
| Non-inhibitor | 0.8706 | |
| AMES Toxicity | Non AMES toxic | 0.6993 |
| Carcinogens | Non-carcinogens | 0.9060 |
| Fish Toxicity | High FHMT | 0.5481 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9166 |
| Honey Bee Toxicity | High HBT | 0.6394 |
| Biodegradation | Not ready biodegradable | 0.9597 |
| Acute Oral Toxicity | III | 0.6813 |
| Carcinogenicity (Three-class) | Non-required | 0.5826 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4138 | LogS |
| Caco-2 Permeability | 1.6452 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4267 | LD50, mol/kg |
| Fish Toxicity | 1.8388 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5277 | 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