METHYL (METHYLTHIO)METHYL DISULFIDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | METHYL (METHYLTHIO)METHYL DISULFIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 42474-44-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 93236 |
| IUPAC Name | (methyldisulfanyl)-methylsulfanylmethane |
| InChI | InChI=1S/C3H8S3/c1-4-3-6-5-2/h3H2,1-2H3 |
| InChI Key | MYIOBINSHMEDEY-UHFFFAOYSA-N |
| Canonical SMILES | CSCSSC |
| Molecular Formula | C3H8S3 |
| Wikipedia | 2,3,5-trithiahexane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.277 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 22.0 |
| 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 | 75.9 |
| Monoisotopic Mass | 139.979 |
| Exact Mass | 139.979 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| 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+ | 0.9881 |
| Human Intestinal Absorption | HIA+ | 0.9964 |
| Caco-2 Permeability | Caco2+ | 0.6201 |
| P-glycoprotein Substrate | Non-substrate | 0.7268 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9359 |
| Non-inhibitor | 0.9789 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8516 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6091 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8766 |
| CYP450 2D6 Substrate | Non-substrate | 0.8119 |
| CYP450 3A4 Substrate | Non-substrate | 0.6829 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7275 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8042 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8677 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8066 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8819 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8973 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9030 |
| Non-inhibitor | 0.9446 | |
| AMES Toxicity | Non AMES toxic | 0.8162 |
| Carcinogens | Carcinogens | 0.6900 |
| Fish Toxicity | High FHMT | 0.7063 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8022 |
| Honey Bee Toxicity | High HBT | 0.8228 |
| Biodegradation | Not ready biodegradable | 0.6148 |
| Acute Oral Toxicity | III | 0.6176 |
| Carcinogenicity (Three-class) | Non-required | 0.6626 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1276 | LogS |
| Caco-2 Permeability | 1.6005 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2936 | LD50, mol/kg |
| Fish Toxicity | 2.1602 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8437 | 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 - Dialkylthioether - Sulfenyl compound - Thioether - 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