3-Methylthiophene
General Information
| Chemical name | 3-Methylthiophene |
| CAS number | 616-44-4 |
| COE number | 11632 |
| Flavouring type | substances |
| FL No. | 15.092 |
| 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 | 12024 |
| IUPAC Name | 3-methylthiophene |
| InChI | InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3 |
| InChI Key | QENGPZGAWFQWCZ-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CSC=C1 |
| Molecular Formula | C5H6S |
| Wikipedia | 3-Methylthiophene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 98.163 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 43.2 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g A 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 A Q A A A A A D A C E W A C y A Y A A A A i E A i B C A A A D A I A g C B B I i B g A A I g I I A A g A Q A A A A A A A A A g A A A A A A 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 = = |
| Topological Polar Surface Area | 28.2 |
| Monoisotopic Mass | 98.019 |
| Exact Mass | 98.019 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9835 |
| Human Intestinal Absorption | HIA+ | 0.9950 |
| Caco-2 Permeability | Caco2+ | 0.6654 |
| P-glycoprotein Substrate | Non-substrate | 0.7510 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9514 |
| Non-inhibitor | 0.9613 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8703 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5150 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7377 |
| CYP450 2D6 Substrate | Non-substrate | 0.8935 |
| CYP450 3A4 Substrate | Non-substrate | 0.8006 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7457 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7491 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7826 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6263 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9755 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5614 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9643 |
| Non-inhibitor | 0.9614 | |
| AMES Toxicity | Non AMES toxic | 0.9398 |
| Carcinogens | Non-carcinogens | 0.6767 |
| Fish Toxicity | High FHMT | 0.6954 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9765 |
| Honey Bee Toxicity | High HBT | 0.7635 |
| Biodegradation | Not ready biodegradable | 0.8538 |
| Acute Oral Toxicity | III | 0.9041 |
| Carcinogenicity (Three-class) | Warning | 0.4763 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9700 | LogS |
| Caco-2 Permeability | 1.5526 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4571 | LD50, mol/kg |
| Fish Toxicity | 1.6196 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3985 | 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 - Thiophene - Hydrocarbon derivative - 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