2-OXOTHIOLANE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-OXOTHIOLANE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 1003-10-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 13852 |
| IUPAC Name | thiolan-2-one |
| InChI | InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2 |
| InChI Key | KMSNYNIWEORQDJ-UHFFFAOYSA-N |
| Canonical SMILES | C1CC(=O)SC1 |
| Molecular Formula | C4H6OS |
| Wikipedia | dihydro-2(3H)-thiophenone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.151 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 69.9 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 C E w A C A A A A A A A g I A A A Q A 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 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 | 102.014 |
| Exact Mass | 102.014 |
| XLogP3 | None |
| XLogP3-AA | 0.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9855 |
| Human Intestinal Absorption | HIA+ | 0.9902 |
| Caco-2 Permeability | Caco2+ | 0.6228 |
| P-glycoprotein Substrate | Non-substrate | 0.7491 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9447 |
| Non-inhibitor | 0.9866 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7712 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6353 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7447 |
| CYP450 2D6 Substrate | Non-substrate | 0.8510 |
| CYP450 3A4 Substrate | Non-substrate | 0.7100 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6954 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8081 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8774 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7203 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9722 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7923 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9446 |
| Non-inhibitor | 0.9416 | |
| AMES Toxicity | Non AMES toxic | 0.8735 |
| Carcinogens | Non-carcinogens | 0.8847 |
| Fish Toxicity | Low FHMT | 0.7177 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7403 |
| Honey Bee Toxicity | High HBT | 0.7978 |
| Biodegradation | Not ready biodegradable | 0.5660 |
| Acute Oral Toxicity | III | 0.8153 |
| Carcinogenicity (Three-class) | Non-required | 0.6206 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1819 | LogS |
| Caco-2 Permeability | 1.6765 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2158 | LD50, mol/kg |
| Fish Toxicity | 2.2819 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4200 | 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 | Carbothioic s-lactone - Thiolane - Thiolactone - Thiocarboxylic acid ester - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - 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