3-((2-Methyl-3-furyl)thio)-2-butanone
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3-((2-Methyl-3-furyl)thio)-2-butanone |
| CAS number | 61295-44-1 |
| JECFA number | 1525 |
| Flavouring type | substances |
| FL No. | 13.190 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12980878 |
| IUPAC Name | 3-(2-methylfuran-3-yl)sulfanylbutan-2-one |
| InChI | InChI=1S/C9H12O2S/c1-6(10)8(3)12-9-4-5-11-7(9)2/h4-5,8H,1-3H3 |
| InChI Key | AOEYNSLUBHRZPA-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C=CO1)SC(C)C(=O)C |
| Molecular Formula | C9H12O2S |
| Wikipedia | 3-((2-methyl-3-furyl)thio)-2-butanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 184.253 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 170.0 |
| 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 k 0 A K 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 | 184.056 |
| Exact Mass | 184.056 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9879 |
| 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 - Alkylarylthioether - Heteroaromatic compound - Furan - Ketone - Oxacycle - Organoheterocyclic compound - Sulfenyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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