2-METHYL-2-(METHYLDITHIO)PROPANAL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-(METHYDITHIO)ISOBUTYRALDEHYDE |
| Chemical Names: | 2-METHYL-2-(METHYLDITHIO)PROPANAL |
| CAS number: | 67952-60-7 |
| JECFA number: | 580 |
| FEMA number: | 3866 |
| 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 9/FNP 52 Add.9/120 (2001) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 106217 |
| IUPAC Name | 2-methyl-2-(methyldisulfanyl)propanal |
| InChI | InChI=1S/C5H10OS2/c1-5(2,4-6)8-7-3/h4H,1-3H3 |
| InChI Key | VLBWEJJOETYCSE-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(C=O)SSC |
| Molecular Formula | C5H10OS2 |
| Wikipedia | 2-(methyldithio)isobutyraldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.254 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 80.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I 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 g Q A A A A A D A C g w A K C A A A A A A A I A A g Q g A A A A A A A A A A A A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 | 67.7 |
| Monoisotopic Mass | 150.017 |
| Exact Mass | 150.017 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| 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+ | 0.9819 |
| Human Intestinal Absorption | HIA+ | 0.9937 |
| Caco-2 Permeability | Caco2+ | 0.5857 |
| P-glycoprotein Substrate | Non-substrate | 0.7700 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9212 |
| Non-inhibitor | 0.9843 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9379 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5301 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7975 |
| CYP450 2D6 Substrate | Non-substrate | 0.8759 |
| CYP450 3A4 Substrate | Non-substrate | 0.6205 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7592 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7589 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9080 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8301 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7836 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8143 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9889 |
| Non-inhibitor | 0.9511 | |
| AMES Toxicity | Non AMES toxic | 0.9253 |
| Carcinogens | Carcinogens | 0.6470 |
| Fish Toxicity | High FHMT | 0.7309 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5176 |
| Honey Bee Toxicity | High HBT | 0.8990 |
| Biodegradation | Not ready biodegradable | 0.8989 |
| Acute Oral Toxicity | III | 0.5101 |
| Carcinogenicity (Three-class) | Non-required | 0.6944 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6665 | LogS |
| Caco-2 Permeability | 1.6360 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4415 | LD50, mol/kg |
| Fish Toxicity | 0.6666 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6853 | 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 - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - 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