2,5-DIMETHYL-3-FURANTHIOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2,5-DIMETHYL-3-FURYL MERCAPTAN |
| Chemical Names: | 2,5-DIMETHYL-3-FURANTHIOL |
| CAS number: | 55764-23-3 |
| COE number: | 11457 |
| JECFA number: | 1063 |
| FEMA number: | 3451 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | S |
| Report: | RS 952-JECFA 69/147 |
| Tox Monograph: | FAS 60-JECFA 69/627 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 41569 |
| IUPAC Name | 2,5-dimethylfuran-3-thiol |
| InChI | InChI=1S/C6H8OS/c1-4-3-6(8)5(2)7-4/h3,8H,1-2H3 |
| InChI Key | DBBHCZMXKBCICL-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=C(O1)C)S |
| Molecular Formula | C6H8OS |
| Wikipedia | 2,5-dimethyl-3-furanthiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.189 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 84.6 |
| 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 A 0 A A y B Y A A B E S I A K B S A A A C C A A k I A A A i B s G C M g M J j K E N R q C G S C k w B E I q Y e 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 | 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+ | 0.9932 |
| Human Intestinal Absorption | HIA+ | 0.9909 |
| Caco-2 Permeability | Caco2+ | 0.6485 |
| P-glycoprotein Substrate | Non-substrate | 0.8097 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7941 |
| Non-inhibitor | 0.8655 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8567 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5039 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7453 |
| CYP450 2D6 Substrate | Non-substrate | 0.8350 |
| CYP450 3A4 Substrate | Non-substrate | 0.7397 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6557 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6074 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8619 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6654 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9346 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8403 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9581 |
| Non-inhibitor | 0.9133 | |
| AMES Toxicity | Non AMES toxic | 0.8117 |
| Carcinogens | Non-carcinogens | 0.6936 |
| Fish Toxicity | High FHMT | 0.5722 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7429 |
| Honey Bee Toxicity | High HBT | 0.7801 |
| Biodegradation | Not ready biodegradable | 0.8038 |
| Acute Oral Toxicity | II | 0.4404 |
| Carcinogenicity (Three-class) | Danger | 0.4065 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0252 | LogS |
| Caco-2 Permeability | 1.6589 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4304 | LD50, mol/kg |
| Fish Toxicity | 1.6822 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3448 | 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