2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane |
| CAS number | 55704-78-4 |
| COE number | 2322 |
| JECFA number | 562 |
| Flavouring type | substances |
| FL No. | 15.006 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62105 |
| IUPAC Name | 2,5-dimethyl-1,4-dithiane-2,5-diol |
| InChI | InChI=1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3 |
| InChI Key | NHKIYYMFGJBOTK-UHFFFAOYSA-N |
| Canonical SMILES | CC1(CSC(CS1)(C)O)O |
| Molecular Formula | C6H12O2S2 |
| Wikipedia | 2,5-dimethyl-2,5-dihydroxy-1,4-dithiane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 180.28 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 126.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M 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 g Q A C A A A C A S E w A C C A A A A A g 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 g 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 | 91.1 |
| Monoisotopic Mass | 180.028 |
| Exact Mass | 180.028 |
| XLogP3 | None |
| XLogP3-AA | 0.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.7953 |
| Human Intestinal Absorption | HIA+ | 0.9762 |
| Caco-2 Permeability | Caco2+ | 0.5707 |
| P-glycoprotein Substrate | Substrate | 0.6156 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9285 |
| Non-inhibitor | 0.9945 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8949 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7617 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7984 |
| CYP450 2D6 Substrate | Non-substrate | 0.7966 |
| CYP450 3A4 Substrate | Non-substrate | 0.6390 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7938 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9000 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9104 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8277 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9389 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9783 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9901 |
| Non-inhibitor | 0.8613 | |
| AMES Toxicity | Non AMES toxic | 0.7934 |
| Carcinogens | Non-carcinogens | 0.8662 |
| Fish Toxicity | Low FHMT | 0.8883 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6255 |
| Honey Bee Toxicity | High HBT | 0.7423 |
| Biodegradation | Not ready biodegradable | 0.9567 |
| Acute Oral Toxicity | III | 0.7351 |
| Carcinogenicity (Three-class) | Non-required | 0.6705 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7016 | LogS |
| Caco-2 Permeability | 1.3702 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0411 | LD50, mol/kg |
| Fish Toxicity | 3.3250 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3556 | 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 - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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