DIETHYL SULFIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | DIETHYLTHIOETHER, 3,4-DITHIAHEXANE, ETHYL DISULFIDE, ETHYL MONOSULFIDE, ETHYL SULFIDE, ETHYL THIOTHANE, SULFODOR, 3-THIAPENTANE, 1,1'-THIOBISETHANE, THIOETHYL ETHER |
| Chemical Names: | DIETHYL SULFIDE |
| CAS number: | 352-93-2 |
| COE number: | 11450 |
| JECFA number: | 454 |
| FEMA number: | 3825 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1999 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 896-JECFA 53/32 |
| Tox Monograph: | FAS 44-JECFA 53/125 |
| Specification: | COMPENDIUM ADDENDUM 7/FNP 52 Add.7/110 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 9609 |
| IUPAC Name | ethylsulfanylethane |
| InChI | InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3 |
| InChI Key | LJSQFQKUNVCTIA-UHFFFAOYSA-N |
| Canonical SMILES | CCSCC |
| Molecular Formula | C4H10S |
| Wikipedia | diethyl sulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 90.184 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 11.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 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 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 | 25.3 |
| Monoisotopic Mass | 90.05 |
| Exact Mass | 90.05 |
| 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+ | 0.9712 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7163 |
| P-glycoprotein Substrate | Non-substrate | 0.6718 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9500 |
| Non-inhibitor | 0.9831 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8706 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7653 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8420 |
| CYP450 2D6 Substrate | Non-substrate | 0.8347 |
| CYP450 3A4 Substrate | Non-substrate | 0.7671 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7412 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8221 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9482 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8462 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9788 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8615 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9275 |
| Non-inhibitor | 0.9384 | |
| AMES Toxicity | Non AMES toxic | 0.9859 |
| Carcinogens | Carcinogens | 0.7771 |
| Fish Toxicity | High FHMT | 0.7457 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5000 |
| Honey Bee Toxicity | High HBT | 0.8322 |
| Biodegradation | Not ready biodegradable | 0.9068 |
| Acute Oral Toxicity | III | 0.8831 |
| Carcinogenicity (Three-class) | Non-required | 0.6129 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2770 | LogS |
| Caco-2 Permeability | 1.5875 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6797 | LD50, mol/kg |
| Fish Toxicity | 2.5596 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0088 | 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