4,5-Dihydro-2-methylthiophene-3(2H)-one
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4,5-Dihydro-2-methylthiophene-3(2H)-one |
| CAS number | 13679-85-1 |
| COE number | 11601 |
| JECFA number | 499 |
| Flavouring type | substances |
| FL No. | 15.023 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61664 |
| IUPAC Name | 2-methylthiolan-3-one |
| InChI | InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3 |
| InChI Key | YMZZPMVKABUEBL-UHFFFAOYSA-N |
| Canonical SMILES | CC1C(=O)CCS1 |
| Molecular Formula | C5H8OS |
| Wikipedia | 2-methyltetrahydrothiophen-3-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.178 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 90.1 |
| 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 S 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 S E w A C C A A A A A A g I A I A Q A A A A A A A A A B A A A A E A A A A A A A I g A A A A A A A A A A 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 = = |
| Topological Polar Surface Area | 42.4 |
| Monoisotopic Mass | 116.03 |
| Exact Mass | 116.03 |
| XLogP3 | None |
| XLogP3-AA | 0.8 |
| 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+ | 0.9813 |
| Human Intestinal Absorption | HIA+ | 0.9953 |
| Caco-2 Permeability | Caco2+ | 0.6640 |
| P-glycoprotein Substrate | Non-substrate | 0.6861 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8398 |
| Non-inhibitor | 0.9768 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7061 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6087 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6775 |
| CYP450 2D6 Substrate | Non-substrate | 0.8247 |
| CYP450 3A4 Substrate | Non-substrate | 0.5624 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6332 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8559 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9061 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7706 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9734 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8398 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9377 |
| Non-inhibitor | 0.8993 | |
| AMES Toxicity | Non AMES toxic | 0.8739 |
| Carcinogens | Non-carcinogens | 0.8882 |
| Fish Toxicity | Low FHMT | 0.8135 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9123 |
| Honey Bee Toxicity | High HBT | 0.7682 |
| Biodegradation | Ready biodegradable | 0.6020 |
| Acute Oral Toxicity | III | 0.7659 |
| Carcinogenicity (Three-class) | Non-required | 0.5873 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6267 | LogS |
| Caco-2 Permeability | 1.6929 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0587 | LD50, mol/kg |
| Fish Toxicity | 2.4411 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0074 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Thiolanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiolanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Thiolane - Cyclic ketone - Ketone - Dialkylthioether - Thioether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom. |
From ClassyFire