DIMETHYL DISULFIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | METHYL DISULFIDE |
| Chemical Names: | DIMETHYL DISULFIDE |
| CAS number: | 624-92-0 |
| COE number: | 2175 |
| JECFA number: | 564 |
| FEMA number: | 3536 |
| 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 10/FNP 52 Add.10/40 (2002) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12232 |
| IUPAC Name | (methyldisulfanyl)methane |
| InChI | InChI=1S/C2H6S2/c1-3-4-2/h1-2H3 |
| InChI Key | WQOXQRCZOLPYPM-UHFFFAOYSA-N |
| Canonical SMILES | CSSC |
| Molecular Formula | C2H6S2 |
| Wikipedia | dimethyl disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 94.19 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 6.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 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 A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 50.6 |
| Monoisotopic Mass | 93.991 |
| Exact Mass | 93.991 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9785 |
| Human Intestinal Absorption | HIA+ | 0.9909 |
| Caco-2 Permeability | Caco2+ | 0.6379 |
| P-glycoprotein Substrate | Non-substrate | 0.8461 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9615 |
| Non-inhibitor | 0.9942 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9166 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5899 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8564 |
| CYP450 2D6 Substrate | Non-substrate | 0.8524 |
| CYP450 3A4 Substrate | Non-substrate | 0.7446 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8041 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8346 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9003 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8508 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9183 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8172 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9486 |
| Non-inhibitor | 0.9661 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.6847 |
| Fish Toxicity | High FHMT | 0.5453 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6484 |
| Honey Bee Toxicity | High HBT | 0.8726 |
| Biodegradation | Not ready biodegradable | 0.7808 |
| Acute Oral Toxicity | II | 0.5723 |
| Carcinogenicity (Three-class) | Non-required | 0.6885 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5027 | LogS |
| Caco-2 Permeability | 1.5864 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3534 | LD50, mol/kg |
| Fish Toxicity | 2.0573 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2346 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Organic disulfides |
| Subclass | Dialkyldisulfides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dialkyldisulfides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkyldisulfide - Sulfenyl compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. |
From ClassyFire