2,5-DIMETHYL-3-FURANTHIOL ACETATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2,5-DIMETHYL-3-THIOACETOXYFURAN |
| Chemical Names: | 2,5-DIMETHYL-3-THIOACETOXYFURAN |
| CAS number: | 55764-22-2 |
| COE number: | 13116 |
| JECFA number: | 1523 |
| FEMA number: | 4034 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2018 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 86 |
| Specs Code: | M |
| Report: | TRS 1014-JECFA 86/84 |
| Specification: | FAO JECFA Monographs 22/99 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 108764 |
| IUPAC Name | S-(2,5-dimethylfuran-3-yl) ethanethioate |
| InChI | InChI=1S/C8H10O2S/c1-5-4-8(6(2)10-5)11-7(3)9/h4H,1-3H3 |
| InChI Key | LULNJORVPBVGRB-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=C(O1)C)SC(=O)C |
| Molecular Formula | C8H10O2S |
| Wikipedia | 2,5-dimethyl-3-thioacetoxyfuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.226 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 158.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M 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 B g A A A G g Q A A A A A C A S A 0 A A y B Y A A B E i I A K B S A A A C C A A k K B A A i B s G C M g M J j K k N R q C G S C k w B E o q Y e 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 = = |
| Topological Polar Surface Area | 55.5 |
| Monoisotopic Mass | 170.04 |
| Exact Mass | 170.04 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9879 |
| Human Intestinal Absorption | HIA+ | 0.9962 |
| Caco-2 Permeability | Caco2+ | 0.6586 |
| P-glycoprotein Substrate | Non-substrate | 0.8125 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6801 |
| Non-inhibitor | 0.7035 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8803 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6484 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7307 |
| CYP450 2D6 Substrate | Non-substrate | 0.8278 |
| CYP450 3A4 Substrate | Non-substrate | 0.6974 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6409 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6517 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9070 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5171 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8871 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7854 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9750 |
| Non-inhibitor | 0.9225 | |
| AMES Toxicity | Non AMES toxic | 0.7866 |
| Carcinogens | Non-carcinogens | 0.6639 |
| Fish Toxicity | High FHMT | 0.5725 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9205 |
| Honey Bee Toxicity | High HBT | 0.7857 |
| Biodegradation | Not ready biodegradable | 0.7237 |
| Acute Oral Toxicity | III | 0.7260 |
| Carcinogenicity (Three-class) | Non-required | 0.3852 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3516 | LogS |
| Caco-2 Permeability | 1.8605 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3245 | LD50, mol/kg |
| Fish Toxicity | 1.4626 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5873 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryl thioethers |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl thioether - Furan - Heteroaromatic compound - Carbothioic s-ester - Thiocarboxylic acid ester - Carboxylic acid derivative - Thiocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Sulfenyl compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
From ClassyFire