2-METHYL-3-(METHYLTHIO)FURAN
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-METHYL-3-(METHYLTHIO)FURAN |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 63012-97-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 526618 |
| IUPAC Name | 2-methyl-3-methylsulfanylfuran |
| InChI | InChI=1S/C6H8OS/c1-5-6(8-2)3-4-7-5/h3-4H,1-2H3 |
| InChI Key | OQVAOEIMSKZGAL-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C=CO1)SC |
| Molecular Formula | C6H8OS |
| Wikipedia | 2-methyl-3-(methylthio)furan |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.189 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 74.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 g 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 I 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 | 38.4 |
| Monoisotopic Mass | 128.03 |
| Exact Mass | 128.03 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| 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+ | 0.9899 |
| Human Intestinal Absorption | HIA+ | 0.9837 |
| Caco-2 Permeability | Caco2+ | 0.6593 |
| P-glycoprotein Substrate | Non-substrate | 0.8077 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8272 |
| Non-inhibitor | 0.8568 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8353 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4866 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7552 |
| CYP450 2D6 Substrate | Non-substrate | 0.8240 |
| CYP450 3A4 Substrate | Non-substrate | 0.7189 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6635 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6397 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8549 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6164 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9630 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7971 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9582 |
| Non-inhibitor | 0.9244 | |
| AMES Toxicity | Non AMES toxic | 0.8123 |
| Carcinogens | Non-carcinogens | 0.7534 |
| Fish Toxicity | Low FHMT | 0.5596 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5870 |
| Honey Bee Toxicity | High HBT | 0.7774 |
| Biodegradation | Not ready biodegradable | 0.7778 |
| Acute Oral Toxicity | II | 0.5096 |
| Carcinogenicity (Three-class) | Danger | 0.3996 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7648 | LogS |
| Caco-2 Permeability | 1.7196 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4139 | LD50, mol/kg |
| Fish Toxicity | 2.0375 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0043 | 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 - Oxacycle - Organoheterocyclic compound - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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