2-Methylfuran-3-thiol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Methylfuran-3-thiol |
| CAS number | 28588-74-1 |
| COE number | 11678 |
| JECFA number | 1060 |
| Flavouring type | substances |
| FL No. | 13.055 |
| 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 | 34286 |
| IUPAC Name | 2-methylfuran-3-thiol |
| InChI | InChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3 |
| InChI Key | RUYNUXHHUVUINQ-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C=CO1)S |
| Molecular Formula | C5H6OS |
| Wikipedia | 2-methyl-3-furanthiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 114.162 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 65.1 |
| 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 g 0 A I y B Y A A B E S I A K h S g A A C C A A k I A A I i B s G C M g M J j K E 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 | 14.1 |
| Monoisotopic Mass | 114.014 |
| Exact Mass | 114.014 |
| XLogP3 | None |
| XLogP3-AA | 1.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9934 |
| Human Intestinal Absorption | HIA+ | 0.9931 |
| Caco-2 Permeability | Caco2+ | 0.6348 |
| P-glycoprotein Substrate | Non-substrate | 0.8092 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8129 |
| Non-inhibitor | 0.8797 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8447 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5013 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7043 |
| CYP450 2D6 Substrate | Non-substrate | 0.8560 |
| CYP450 3A4 Substrate | Non-substrate | 0.7717 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6268 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5677 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8856 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6909 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9592 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8472 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9441 |
| Non-inhibitor | 0.9304 | |
| AMES Toxicity | Non AMES toxic | 0.8648 |
| Carcinogens | Non-carcinogens | 0.7335 |
| Fish Toxicity | High FHMT | 0.5858 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7452 |
| Honey Bee Toxicity | High HBT | 0.7649 |
| Biodegradation | Not ready biodegradable | 0.7548 |
| Acute Oral Toxicity | III | 0.4627 |
| Carcinogenicity (Three-class) | Danger | 0.4408 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7982 | LogS |
| Caco-2 Permeability | 1.6206 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5147 | LD50, mol/kg |
| Fish Toxicity | 1.7044 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4189 | 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 - Oxacycle - Arylthiol - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - 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