4-(METHYLTHIO)BUTANAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-(METHYLTHIO)BUTANAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 42919-64-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62000 |
| IUPAC Name | 4-methylsulfanylbutanal |
| InChI | InChI=1S/C5H10OS/c1-7-5-3-2-4-6/h4H,2-3,5H2,1H3 |
| InChI Key | RZBUXNXJKZHGLL-UHFFFAOYSA-N |
| Canonical SMILES | CSCCCC=O |
| Molecular Formula | C5H10OS |
| Wikipedia | 4-(methylthio)butanal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 118.194 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 45.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C 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 E A A A A A A B A 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 A A A A A A A A A A = = |
| Topological Polar Surface Area | 42.4 |
| Monoisotopic Mass | 118.045 |
| Exact Mass | 118.045 |
| XLogP3 | None |
| XLogP3-AA | 0.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9933 |
| Human Intestinal Absorption | HIA+ | 0.9950 |
| Caco-2 Permeability | Caco2+ | 0.7795 |
| P-glycoprotein Substrate | Non-substrate | 0.6910 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9164 |
| Non-inhibitor | 0.9709 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8036 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4299 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7928 |
| CYP450 2D6 Substrate | Non-substrate | 0.8104 |
| CYP450 3A4 Substrate | Non-substrate | 0.6414 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6959 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9533 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9637 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9440 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9910 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9703 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8439 |
| Non-inhibitor | 0.9150 | |
| AMES Toxicity | Non AMES toxic | 0.9354 |
| Carcinogens | Non-carcinogens | 0.5745 |
| Fish Toxicity | Low FHMT | 0.6446 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7821 |
| Honey Bee Toxicity | High HBT | 0.7090 |
| Biodegradation | Ready biodegradable | 0.5164 |
| Acute Oral Toxicity | III | 0.9039 |
| Carcinogenicity (Three-class) | Non-required | 0.7397 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3289 | LogS |
| Caco-2 Permeability | 1.6538 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9864 | LD50, mol/kg |
| Fish Toxicity | 1.9426 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8788 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes |
| Direct Parent | Alpha-hydrogen aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-hydrogen aldehyde - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. |
From ClassyFire