METHYL ISOPROPYL DISULFIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 72437-56-0 |
| JECFA number: | 1696 |
| FEMA number: | 4168 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4-JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 534377 |
| IUPAC Name | 3-methyl-1-(methyldisulfanyl)butane |
| InChI | InChI=1S/C6H14S2/c1-6(2)4-5-8-7-3/h6H,4-5H2,1-3H3 |
| InChI Key | XTTOMWDBKHINLK-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCSSC |
| Molecular Formula | C6H14S2 |
| Wikipedia | methyl isopentyl disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.298 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 43.8 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 G A Q A A A A A D Q C E Q 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 I 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 | 150.054 |
| Exact Mass | 150.054 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9889 |
| Human Intestinal Absorption | HIA+ | 0.9905 |
| Caco-2 Permeability | Caco2+ | 0.6513 |
| P-glycoprotein Substrate | Non-substrate | 0.7372 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9011 |
| Non-inhibitor | 0.9384 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8318 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3485 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8399 |
| CYP450 2D6 Substrate | Non-substrate | 0.7692 |
| CYP450 3A4 Substrate | Non-substrate | 0.5700 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8155 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8753 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8884 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8859 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9394 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8912 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9188 |
| Non-inhibitor | 0.8894 | |
| AMES Toxicity | Non AMES toxic | 0.8597 |
| Carcinogens | Carcinogens | 0.6129 |
| Fish Toxicity | High FHMT | 0.8352 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6244 |
| Honey Bee Toxicity | High HBT | 0.8316 |
| Biodegradation | Not ready biodegradable | 0.6729 |
| Acute Oral Toxicity | III | 0.6656 |
| Carcinogenicity (Three-class) | Non-required | 0.6836 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9196 | LogS |
| Caco-2 Permeability | 1.5970 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4024 | LD50, mol/kg |
| Fish Toxicity | 1.2394 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2330 | 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