1,4-DITHIANE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 1,4-DITHIANE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 505-29-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10452 |
| IUPAC Name | 1,4-dithiane |
| InChI | InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2 |
| InChI Key | LOZWAPSEEHRYPG-UHFFFAOYSA-N |
| Canonical SMILES | C1CSCCS1 |
| Molecular Formula | C4H8S2 |
| Wikipedia | 1,4-dithiane |
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 | 26.5 |
| 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 A A A A A A A g A A A A A A A A A A A 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 | 1.3 |
| 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+ | 0.9682 |
| Human Intestinal Absorption | HIA+ | 0.9707 |
| Caco-2 Permeability | Caco2+ | 0.6675 |
| P-glycoprotein Substrate | Non-substrate | 0.6273 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9508 |
| Non-inhibitor | 0.9674 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6978 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5691 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8657 |
| CYP450 2D6 Substrate | Non-substrate | 0.7614 |
| CYP450 3A4 Substrate | Non-substrate | 0.8217 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7669 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8726 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8342 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8142 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9712 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7583 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7727 |
| Non-inhibitor | 0.9250 | |
| AMES Toxicity | AMES toxic | 0.8421 |
| Carcinogens | Non-carcinogens | 0.8819 |
| Fish Toxicity | Low FHMT | 0.7752 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8900 |
| Honey Bee Toxicity | High HBT | 0.6743 |
| Biodegradation | Not ready biodegradable | 0.9771 |
| Acute Oral Toxicity | III | 0.7961 |
| Carcinogenicity (Three-class) | Non-required | 0.4750 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8918 | LogS |
| Caco-2 Permeability | 1.6719 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6693 | LD50, mol/kg |
| Fish Toxicity | 2.5401 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0149 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dithianes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dithianes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | 1,4-dithiane - Dialkylthioether - Thioether - Hydrocarbon derivative - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dithianes. These are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres. |
From ClassyFire