2-Acetylthiophene
General Information
| Chemical name | 2-Acetylthiophene |
| CAS number | 88-15-3 |
| COE number | 11728 |
| Flavouring type | substances |
| FL No. | 15.040 |
| 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 | 6920 |
| IUPAC Name | 1-thiophen-2-ylethanone |
| InChI | InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3 |
| InChI Key | WYJOVVXUZNRJQY-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C1=CC=CS1 |
| Molecular Formula | C6H6OS |
| Wikipedia | 2-acetylthiophene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.173 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 101.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g I 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 E 0 A C y A Y A A A A i M A K B S A A A D A I A k C B B I i B k A A M g I I D K g F R C A A Q A g g A A o i Y c 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 | 45.3 |
| Monoisotopic Mass | 126.014 |
| Exact Mass | 126.014 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9867 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6772 |
| P-glycoprotein Substrate | Non-substrate | 0.7303 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9083 |
| Non-inhibitor | 0.9297 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8649 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5969 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6809 |
| CYP450 2D6 Substrate | Non-substrate | 0.9141 |
| CYP450 3A4 Substrate | Non-substrate | 0.7823 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5504 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7499 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8669 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5260 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9578 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6186 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9705 |
| Non-inhibitor | 0.9513 | |
| AMES Toxicity | Non AMES toxic | 0.8743 |
| Carcinogens | Non-carcinogens | 0.7075 |
| Fish Toxicity | High FHMT | 0.5912 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9728 |
| Honey Bee Toxicity | High HBT | 0.7844 |
| Biodegradation | Ready biodegradable | 0.7038 |
| Acute Oral Toxicity | III | 0.8156 |
| Carcinogenicity (Three-class) | Warning | 0.4041 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0451 | LogS |
| Caco-2 Permeability | 1.6108 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0724 | LD50, mol/kg |
| Fish Toxicity | 1.8116 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1729 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones |
| Direct Parent | Aryl alkyl ketones |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl alkyl ketone - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
From ClassyFire