2,5-DIMETHYL-3-THIOFUROYLFURAN
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | S-(2,5-DIMETHYL-3-FURYL) THIO-2-FUROATE |
| CAS number: | 55764-31-3 |
| COE number: | 2323 |
| JECFA number: | 1071 |
| FEMA number: | 3481 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 913-JECFA 59/81 |
| Tox Monograph: | FAS 50-JECFA 59/299 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/66 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62106 |
| IUPAC Name | S-(2,5-dimethylfuran-3-yl) furan-2-carbothioate |
| InChI | InChI=1S/C11H10O3S/c1-7-6-10(8(2)14-7)15-11(12)9-4-3-5-13-9/h3-6H,1-2H3 |
| InChI Key | IHJDHYVSIRCWIT-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=C(O1)C)SC(=O)C2=CC=CO2 |
| Molecular Formula | C11H10O3S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 222.258 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 244.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M A B A A A A A A A A A A A A A A A A A A S J A A A A A A A A A A A A A A A A B 4 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 i I A K h S g A I C C A A k K B A I i B t G C M g M J j K k N R 6 C G S C k w B E o q Y e I B g 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 | 68.6 |
| Monoisotopic Mass | 222.035 |
| Exact Mass | 222.035 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9799 |
| Human Intestinal Absorption | HIA+ | 0.9957 |
| Caco-2 Permeability | Caco2+ | 0.5783 |
| P-glycoprotein Substrate | Non-substrate | 0.7754 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6474 |
| Non-inhibitor | 0.7990 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8948 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7599 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7776 |
| CYP450 2D6 Substrate | Non-substrate | 0.8627 |
| CYP450 3A4 Substrate | Non-substrate | 0.7302 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6678 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6149 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8846 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6286 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8424 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8051 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9935 |
| Non-inhibitor | 0.9426 | |
| AMES Toxicity | Non AMES toxic | 0.8031 |
| Carcinogens | Non-carcinogens | 0.7684 |
| Fish Toxicity | High FHMT | 0.5536 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8798 |
| Honey Bee Toxicity | High HBT | 0.6957 |
| Biodegradation | Not ready biodegradable | 0.8384 |
| Acute Oral Toxicity | III | 0.6330 |
| Carcinogenicity (Three-class) | Non-required | 0.4601 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8986 | LogS |
| Caco-2 Permeability | 1.4722 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2508 | LD50, mol/kg |
| Fish Toxicity | 1.8133 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4102 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Furans |
| Subclass | Furoic acid and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Furoic acid and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Furoic acid or derivatives - Aryl thioether - Heteroaromatic compound - Carbothioic s-ester - Thiocarboxylic acid ester - Oxacycle - Sulfenyl compound - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof. |
From ClassyFire