1-(2-Furfurylthio)propanone
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1-(2-Furfurylthio)propanone |
| CAS number | 58066-86-7 |
| Flavouring type | substances |
| FL No. | 13.135 |
| 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 | 226249 |
| IUPAC Name | 1-(furan-2-ylmethylsulfanyl)propan-2-one |
| InChI | InChI=1S/C8H10O2S/c1-7(9)5-11-6-8-3-2-4-10-8/h2-4H,5-6H2,1H3 |
| InChI Key | WWWHLSMCOBIZNV-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)CSCC1=CC=CO1 |
| Molecular Formula | C8H10O2S |
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 | 4 |
| Complexity | 136.0 |
| 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 I A A B E i I A K h S g A A C C A A k I B A I i A E G C M g M J j K k N R 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 | 170.04 |
| Exact Mass | 170.04 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| 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+ | 0.9931 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6631 |
| P-glycoprotein Substrate | Non-substrate | 0.6632 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8078 |
| Non-inhibitor | 0.8694 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7832 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5212 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8023 |
| CYP450 2D6 Substrate | Non-substrate | 0.8491 |
| CYP450 3A4 Substrate | Non-substrate | 0.6898 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5122 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7932 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9094 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5912 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9336 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6699 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7698 |
| Non-inhibitor | 0.9106 | |
| AMES Toxicity | Non AMES toxic | 0.8376 |
| Carcinogens | Non-carcinogens | 0.6469 |
| Fish Toxicity | Low FHMT | 0.7957 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9261 |
| Honey Bee Toxicity | High HBT | 0.6540 |
| Biodegradation | Ready biodegradable | 0.5311 |
| Acute Oral Toxicity | III | 0.7422 |
| Carcinogenicity (Three-class) | Danger | 0.3623 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2442 | LogS |
| Caco-2 Permeability | 1.5985 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2119 | LD50, mol/kg |
| Fish Toxicity | 1.8267 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2012 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Heteroaromatic compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Heteroaromatic compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Furan - Ketone - Oxacycle - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
From ClassyFire