2,4-Dithiapentane
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2,4-Dithiapentane |
| CAS number | 1618-26-4 |
| JECFA number | 533 |
| Flavouring type | substances |
| FL No. | 12.118 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 15380 |
| IUPAC Name | bis(methylsulfanyl)methane |
| InChI | InChI=1S/C3H8S2/c1-4-3-5-2/h3H2,1-2H3 |
| InChI Key | LOCDPORVFVOGCR-UHFFFAOYSA-N |
| Canonical SMILES | CSCSC |
| Molecular Formula | C3H8S2 |
| Wikipedia | bis(methylthio)methane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 108.217 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 12.4 |
| CACTVS Substructure Key Fingerprint | A A A D c c B A 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 E A Q A A A A A A A A A A A C C A A A A A A g A A A A A A A A A A Q 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 A A A A = = |
| Topological Polar Surface Area | 50.6 |
| Monoisotopic Mass | 108.007 |
| Exact Mass | 108.007 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9846 |
| Human Intestinal Absorption | HIA+ | 0.9946 |
| Caco-2 Permeability | Caco2+ | 0.6998 |
| P-glycoprotein Substrate | Non-substrate | 0.7962 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9563 |
| Non-inhibitor | 0.9330 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8714 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5943 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8649 |
| CYP450 2D6 Substrate | Non-substrate | 0.8163 |
| CYP450 3A4 Substrate | Non-substrate | 0.6976 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7899 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8952 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9196 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8697 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9596 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9102 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9249 |
| Non-inhibitor | 0.9484 | |
| AMES Toxicity | Non AMES toxic | 0.7894 |
| Carcinogens | Carcinogens | 0.6718 |
| Fish Toxicity | Low FHMT | 0.6099 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7913 |
| Honey Bee Toxicity | High HBT | 0.8155 |
| Biodegradation | Not ready biodegradable | 0.7465 |
| Acute Oral Toxicity | III | 0.7139 |
| Carcinogenicity (Three-class) | Non-required | 0.5327 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8656 | LogS |
| Caco-2 Permeability | 1.7180 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5096 | LD50, mol/kg |
| Fish Toxicity | 3.1728 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0632 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioacetals |
| Subclass | Dithioacetals |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dithioacetals |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Thioacetal - Dialkylthioether - Sulfenyl compound - Thioether - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dithioacetals. These are compounds containing a dithioacetal functional group with the general structure R2C(SR')2. |
From ClassyFire