2,5-DITHIAHEXANE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2,5-DITHIAHEXANE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 6628-18-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 23110 |
| IUPAC Name | 1,2-bis(methylsulfanyl)ethane |
| InChI | InChI=1S/C4H10S2/c1-5-3-4-6-2/h3-4H2,1-2H3 |
| InChI Key | UJTDKNZVLGVLFT-UHFFFAOYSA-N |
| Canonical SMILES | CSCCSC |
| Molecular Formula | C4H10S2 |
| Wikipedia | 2,5-dithiahexane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 122.244 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 17.5 |
| 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 A 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 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 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 A = = |
| Topological Polar Surface Area | 50.6 |
| Monoisotopic Mass | 122.022 |
| Exact Mass | 122.022 |
| XLogP3 | None |
| XLogP3-AA | 1.5 |
| 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+ | 0.9851 |
| Human Intestinal Absorption | HIA+ | 0.9904 |
| Caco-2 Permeability | Caco2+ | 0.7698 |
| P-glycoprotein Substrate | Non-substrate | 0.6692 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9541 |
| Non-inhibitor | 0.9344 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7717 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6655 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8234 |
| CYP450 2D6 Substrate | Non-substrate | 0.7394 |
| CYP450 3A4 Substrate | Non-substrate | 0.6891 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8525 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9322 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9460 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9095 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9935 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9548 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8481 |
| Non-inhibitor | 0.9291 | |
| AMES Toxicity | Non AMES toxic | 0.7590 |
| Carcinogens | Carcinogens | 0.5386 |
| Fish Toxicity | High FHMT | 0.6336 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8481 |
| Honey Bee Toxicity | High HBT | 0.7791 |
| Biodegradation | Not ready biodegradable | 0.8241 |
| Acute Oral Toxicity | III | 0.8175 |
| Carcinogenicity (Three-class) | Non-required | 0.5963 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7822 | LogS |
| Caco-2 Permeability | 1.7402 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1035 | LD50, mol/kg |
| Fish Toxicity | 2.2778 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6639 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Dialkylthioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dialkylthioethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkylthioether - Sulfenyl compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. |
From ClassyFire