S-METHYL THIOFUROATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | METHANETHIOL FUROATE, THIOFUROIC ACID, METHYL ESTER |
| Chemical Names: | S-METHYL 2-FURANTHIOCARBOXYLATE |
| CAS number: | 13679-61-3 |
| COE number: | 11547 |
| JECFA number: | 1083 |
| FEMA number: | 3311 |
| 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.10/68 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61662 |
| IUPAC Name | S-methyl furan-2-carbothioate |
| InChI | InChI=1S/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3 |
| InChI Key | ISKUAGFDTRLBHG-UHFFFAOYSA-N |
| Canonical SMILES | CSC(=O)C1=CC=CO1 |
| Molecular Formula | C6H6O2S |
| Wikipedia | methyl 2-thiofuroate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.172 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 114.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g 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 C A S g 0 A K y B I A A B E i I A K h S g A I C C A A k I B A I i A F G C M g M J j K k N R 6 C G S C k w B E I q Y a 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 | 55.5 |
| Monoisotopic Mass | 142.009 |
| Exact Mass | 142.009 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9814 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6425 |
| P-glycoprotein Substrate | Non-substrate | 0.7886 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8569 |
| Non-inhibitor | 0.8649 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8705 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5483 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7353 |
| CYP450 2D6 Substrate | Non-substrate | 0.8942 |
| CYP450 3A4 Substrate | Non-substrate | 0.7463 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5775 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7708 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9186 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9702 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5543 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9764 |
| Non-inhibitor | 0.9629 | |
| AMES Toxicity | Non AMES toxic | 0.8463 |
| Carcinogens | Non-carcinogens | 0.7901 |
| Fish Toxicity | Low FHMT | 0.6466 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9777 |
| Honey Bee Toxicity | High HBT | 0.7701 |
| Biodegradation | Ready biodegradable | 0.7684 |
| Acute Oral Toxicity | III | 0.5799 |
| Carcinogenicity (Three-class) | Warning | 0.4411 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5721 | LogS |
| Caco-2 Permeability | 1.6726 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2066 | LD50, mol/kg |
| Fish Toxicity | 2.3168 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0017 | 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 - 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