2-METHYLTHIOACETALDEHYDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | (METHYLMERCAPTO)ACETALDEHYDE |
| Chemical Names: | 2-(METHYLTHIO)ACETALDE- HYDE |
| CAS number: | 23328-62-3 |
| COE number: | 11686 |
| JECFA number: | 465 |
| FEMA number: | 3206 |
| 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 11/FNP 52 Add.11/99 (2003) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10887828 |
| IUPAC Name | 2-methylsulfanylacetaldehyde |
| InChI | InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3 |
| InChI Key | NCNSBFDGXBKAKB-UHFFFAOYSA-N |
| Canonical SMILES | CSCC=O |
| Molecular Formula | C3H6OS |
| Wikipedia | methylthioacetaldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 90.14 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 28.1 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A I 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 g Q A A A A A A A C k w A K C A A A A A A g I A A g Q g 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 A A A A A A A A A A A A A A A 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 | 42.4 |
| Monoisotopic Mass | 90.014 |
| Exact Mass | 90.014 |
| XLogP3 | None |
| XLogP3-AA | 0.4 |
| 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+ | 0.9887 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.7217 |
| P-glycoprotein Substrate | Non-substrate | 0.7679 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9431 |
| Non-inhibitor | 0.9804 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8784 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5630 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8067 |
| CYP450 2D6 Substrate | Non-substrate | 0.8865 |
| CYP450 3A4 Substrate | Non-substrate | 0.7232 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6914 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9462 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9649 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9291 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9872 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9583 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8986 |
| Non-inhibitor | 0.9636 | |
| AMES Toxicity | Non AMES toxic | 0.8359 |
| Carcinogens | Carcinogens | 0.5998 |
| Fish Toxicity | Low FHMT | 0.6559 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6156 |
| Honey Bee Toxicity | High HBT | 0.7676 |
| Biodegradation | Not ready biodegradable | 0.6484 |
| Acute Oral Toxicity | III | 0.8192 |
| Carcinogenicity (Three-class) | Non-required | 0.7161 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.8941 | LogS |
| Caco-2 Permeability | 1.5999 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1602 | LD50, mol/kg |
| Fish Toxicity | 1.9432 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8127 | 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 - 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 dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. |
From ClassyFire