2-Methylthiophene
General Information
| Chemical name | 2-Methylthiophene |
| CAS number | 554-14-3 |
| COE number | 11631 |
| Flavouring type | substances |
| FL No. | 15.091 |
| 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 | 11126 |
| IUPAC Name | 2-methylthiophene |
| InChI | InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3 |
| InChI Key | XQQBUAPQHNYYRS-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=CS1 |
| Molecular Formula | C5H6S |
| Wikipedia | 2-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 C A C E U A C y A Y A A A A i E A C B C A A A D A I A g C B B I i B g A A I g I I C K g E R C A A A A g g A A o i A Y 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 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+ | 0.9828 |
| Human Intestinal Absorption | HIA+ | 0.9949 |
| Caco-2 Permeability | Caco2+ | 0.6413 |
| P-glycoprotein Substrate | Non-substrate | 0.7550 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9557 |
| Non-inhibitor | 0.9664 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8749 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5273 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6769 |
| CYP450 2D6 Substrate | Non-substrate | 0.8898 |
| CYP450 3A4 Substrate | Non-substrate | 0.8010 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7026 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6379 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7437 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5168 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9653 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6310 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9768 |
| Non-inhibitor | 0.9589 | |
| AMES Toxicity | Non AMES toxic | 0.9435 |
| Carcinogens | Non-carcinogens | 0.6919 |
| Fish Toxicity | High FHMT | 0.7869 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9620 |
| Honey Bee Toxicity | High HBT | 0.7992 |
| Biodegradation | Not ready biodegradable | 0.6471 |
| Acute Oral Toxicity | III | 0.8586 |
| Carcinogenicity (Three-class) | Warning | 0.4670 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8144 | LogS |
| Caco-2 Permeability | 1.5783 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5180 | LD50, mol/kg |
| Fish Toxicity | 1.5584 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2602 | 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