3-(METHYLTHIO)BUTANAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-(METHYLTHIO)BUTANAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 16630-52-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61845 |
| IUPAC Name | 3-methylsulfanylbutanal |
| InChI | InChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3 |
| InChI Key | NCBDFIPMWRKPDU-UHFFFAOYSA-N |
| Canonical SMILES | CC(CC=O)SC |
| Molecular Formula | C5H10OS |
| Wikipedia | 3-(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 | 3 |
| Complexity | 54.0 |
| 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 | 1 |
| 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+ | 0.9883 |
| Human Intestinal Absorption | HIA+ | 0.9912 |
| Caco-2 Permeability | Caco2+ | 0.7399 |
| P-glycoprotein Substrate | Non-substrate | 0.7925 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9469 |
| Non-inhibitor | 0.9790 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9153 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4330 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7673 |
| CYP450 2D6 Substrate | Non-substrate | 0.8545 |
| CYP450 3A4 Substrate | Non-substrate | 0.7240 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6928 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9213 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9329 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9146 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9876 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9359 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9733 |
| Non-inhibitor | 0.9575 | |
| AMES Toxicity | Non AMES toxic | 0.9239 |
| Carcinogens | Carcinogens | 0.5873 |
| Fish Toxicity | High FHMT | 0.8572 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5877 |
| Honey Bee Toxicity | High HBT | 0.8449 |
| Biodegradation | Not ready biodegradable | 0.5454 |
| Acute Oral Toxicity | III | 0.6965 |
| Carcinogenicity (Three-class) | Non-required | 0.7780 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7536 | LogS |
| Caco-2 Permeability | 1.6375 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0063 | LD50, mol/kg |
| Fish Toxicity | 1.4978 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8126 | 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