2-METHYL-3-THIOACETOXY-4,5-DIHYDROFURAN
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-METHYL-3-THIOACETOXY-4,5-DIHYDROFURAN |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 26486-14-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 20831821 |
| IUPAC Name | S-(5-methyl-2,3-dihydrofuran-4-yl) ethanethioate |
| InChI | InChI=1S/C7H10O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H2,1-2H3 |
| InChI Key | YDYAMYYOQBGPRX-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(CCO1)SC(=O)C |
| Molecular Formula | C7H10O2S |
| Wikipedia | 2-methyl-3-thioacetoxy-4,5-dihydrofuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.215 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 184.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A B A A A A A A A A A A A A A A A A A A Q 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 g w A I C A A A A B A i I A A B Q A A A A C A A g I B A A C A A A A A g A A A A g A A A C A A A A Q A A o A A I 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 | 51.6 |
| Monoisotopic Mass | 158.04 |
| Exact Mass | 158.04 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9774 |
| Human Intestinal Absorption | HIA+ | 0.9968 |
| Caco-2 Permeability | Caco2+ | 0.6366 |
| P-glycoprotein Substrate | Non-substrate | 0.7672 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7142 |
| Non-inhibitor | 0.8871 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7409 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5175 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8036 |
| CYP450 2D6 Substrate | Non-substrate | 0.8374 |
| CYP450 3A4 Substrate | Non-substrate | 0.5262 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5163 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8424 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9095 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6888 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8884 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5430 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9307 |
| Non-inhibitor | 0.9049 | |
| AMES Toxicity | Non AMES toxic | 0.8251 |
| Carcinogens | Non-carcinogens | 0.7825 |
| Fish Toxicity | Low FHMT | 0.5289 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6910 |
| Honey Bee Toxicity | High HBT | 0.8266 |
| Biodegradation | Ready biodegradable | 0.8866 |
| Acute Oral Toxicity | III | 0.7223 |
| Carcinogenicity (Three-class) | Non-required | 0.5695 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4065 | LogS |
| Caco-2 Permeability | 1.7616 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0694 | LD50, mol/kg |
| Fish Toxicity | 1.7191 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6132 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dihydrofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dihydrofurans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Dihydrofuran - Carbothioic s-ester - Thiocarboxylic acid ester - Oxacycle - Sulfenyl compound - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dihydrofurans. These are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. |
From ClassyFire