2-(METHYLTHIOMETHYL)-3-PHENYLPROPENAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-(METHYLTHIOMETHYL)-3-PHENYLPROPENAL |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 65887-08-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 16204499 |
| IUPAC Name | (E)-2-(methylsulfanylmethyl)-3-phenylprop-2-enal |
| InChI | InChI=1S/C11H12OS/c1-13-9-11(8-12)7-10-5-3-2-4-6-10/h2-8H,9H2,1H3/b11-7+ |
| InChI Key | QJDHQEQDIWDMOT-YRNVUSSQSA-N |
| Canonical SMILES | CSCC(=CC1=CC=CC=C1)C=O |
| Molecular Formula | C11H12OS |
| Wikipedia | (2E)-2-(methylthiomethyl)-3-phenyl-2-propenal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.276 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 181.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 w A A A A A A A A A A A B A A A A G g Q A A A A A D A C k 2 A K y A I A A A A i I A i h S g A A C A A A g A B A I i A E A A M g I I C K g E R C A I A A g g A A I i Y c A g A A O 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 | 192.061 |
| Exact Mass | 192.061 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9519 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8016 |
| P-glycoprotein Substrate | Non-substrate | 0.5801 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8316 |
| Non-inhibitor | 0.9311 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7750 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5112 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8092 |
| CYP450 2D6 Substrate | Non-substrate | 0.8800 |
| CYP450 3A4 Substrate | Non-substrate | 0.6654 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5318 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8567 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9094 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7683 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9664 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6337 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7743 |
| Non-inhibitor | 0.9516 | |
| AMES Toxicity | Non AMES toxic | 0.7766 |
| Carcinogens | Non-carcinogens | 0.6467 |
| Fish Toxicity | High FHMT | 0.8910 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9989 |
| Honey Bee Toxicity | High HBT | 0.7943 |
| Biodegradation | Not ready biodegradable | 0.6890 |
| Acute Oral Toxicity | III | 0.8330 |
| Carcinogenicity (Three-class) | Non-required | 0.6997 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7436 | LogS |
| Caco-2 Permeability | 2.0716 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1008 | LD50, mol/kg |
| Fish Toxicity | 0.3512 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4455 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Cinnamaldehydes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cinnamaldehydes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Cinnamaldehyde - Monocyclic benzene moiety - Benzenoid - Alpha,beta-unsaturated aldehyde - Enal - Dialkylthioether - Sulfenyl compound - Thioether - Aldehyde - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. |
From ClassyFire