2-Methyl-3-furyl thioacetate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Methyl-3-furyl thioacetate |
| CAS number | 55764-25-5 |
| JECFA number | 1069 |
| Flavouring type | substances |
| FL No. | 13.153 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 92%; secondary component 5-7 % cis- and trans-2-methyl-3-tetrahydrofuranthiol acetate |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 108765 |
| IUPAC Name | S-(2-methylfuran-3-yl) ethanethioate |
| InChI | InChI=1S/C7H8O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H,1-2H3 |
| InChI Key | PQFIBPDAGFGLBY-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C=CO1)SC(=O)C |
| Molecular Formula | C7H8O2S |
| Wikipedia | 3-(acetylthio)-2-methylfuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 156.199 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 136.0 |
| 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 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 g 0 A I y B Y A A B E i I A K h S g A A C C A A k K B A I i B s G C M g M J j K k N B q C G S C k w B E o q Y 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 = = |
| Topological Polar Surface Area | 55.5 |
| Monoisotopic Mass | 156.025 |
| Exact Mass | 156.025 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| 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+ | 0.9899 |
| Human Intestinal Absorption | HIA+ | 0.9965 |
| Caco-2 Permeability | Caco2+ | 0.6656 |
| P-glycoprotein Substrate | Non-substrate | 0.8082 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7497 |
| Non-inhibitor | 0.7934 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8677 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6659 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7437 |
| CYP450 2D6 Substrate | Non-substrate | 0.8552 |
| CYP450 3A4 Substrate | Non-substrate | 0.7312 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6327 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6336 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8954 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6018 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8926 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7648 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9770 |
| Non-inhibitor | 0.9338 | |
| AMES Toxicity | Non AMES toxic | 0.8187 |
| Carcinogens | Non-carcinogens | 0.7052 |
| Fish Toxicity | High FHMT | 0.5734 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9178 |
| Honey Bee Toxicity | High HBT | 0.7545 |
| Biodegradation | Not ready biodegradable | 0.5555 |
| Acute Oral Toxicity | III | 0.6638 |
| Carcinogenicity (Three-class) | Non-required | 0.4308 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9403 | LogS |
| Caco-2 Permeability | 1.8144 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3100 | LD50, mol/kg |
| Fish Toxicity | 1.6235 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4659 | 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