2,5-DIMETHYL-3-FURAN THIOISOVALERATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | S-(2,5-DIMETHYL-3-FURYL) THIOISOVALERATE |
| Chemical Names: | S-(2,5-DIMETHYL-3-FURYL) 3-METHYLBUTANETHIOATE |
| CAS number: | 55764-28-8 |
| COE number: | 2324 |
| JECFA number: | 1070 |
| FEMA number: | 3482 |
| 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 |
| Specification: | FAO JECFA Monographs 5/135 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 41570 |
| IUPAC Name | S-(2,5-dimethylfuran-3-yl) 3-methylbutanethioate |
| InChI | InChI=1S/C11H16O2S/c1-7(2)5-11(12)14-10-6-8(3)13-9(10)4/h6-7H,5H2,1-4H3 |
| InChI Key | XFNLWIPNTYNNJX-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=C(O1)C)SC(=O)CC(C)C |
| Molecular Formula | C11H16O2S |
| Wikipedia | 2,5-dimethyl-3-thioisovalerylfuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 212.307 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 204.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M 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 D Q S A 0 A A y B Y A A B E i I A K B S A A A C C A A k K B A A i B s G C M g M J j K k N R q C G S C k w B E o q Y e I A A 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 = = |
| Topological Polar Surface Area | 55.5 |
| Monoisotopic Mass | 212.087 |
| Exact Mass | 212.087 |
| XLogP3 | None |
| XLogP3-AA | 3.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9882 |
| Human Intestinal Absorption | HIA+ | 0.9963 |
| Caco-2 Permeability | Caco2+ | 0.6337 |
| P-glycoprotein Substrate | Non-substrate | 0.7733 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5537 |
| Inhibitor | 0.5238 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8834 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6574 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7346 |
| CYP450 2D6 Substrate | Non-substrate | 0.8006 |
| CYP450 3A4 Substrate | Non-substrate | 0.6221 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5799 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6274 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8788 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8979 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7164 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9693 |
| Non-inhibitor | 0.9004 | |
| AMES Toxicity | Non AMES toxic | 0.7525 |
| Carcinogens | Non-carcinogens | 0.6291 |
| Fish Toxicity | High FHMT | 0.8338 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9494 |
| Honey Bee Toxicity | High HBT | 0.7613 |
| Biodegradation | Not ready biodegradable | 0.7428 |
| Acute Oral Toxicity | III | 0.6754 |
| Carcinogenicity (Three-class) | Non-required | 0.4629 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0865 | LogS |
| Caco-2 Permeability | 1.7457 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2400 | LD50, mol/kg |
| Fish Toxicity | 0.9996 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5903 | 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 - Fatty acyl thioester - Furan - Heteroaromatic compound - Carbothioic s-ester - Thiocarboxylic acid ester - Oxacycle - Organoheterocyclic compound - Sulfenyl compound - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - 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