Methyl 2-Thiofuroate
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Basic Info
| Common Name | Methyl 2-Thiofuroate(F08619) |
| 2D Structure | |
| FRCD ID | F08619 |
| CAS Number | 13679-61-3 |
| PubChem CID | 61662 |
| Formula | C6H6O2S |
| IUPAC Name | S-methyl furan-2-carbothioate |
| InChI Key | ISKUAGFDTRLBHG-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3 |
| Canonical SMILES | CSC(=O)C1=CC=CO1 |
| Isomeric SMILES | CSC(=O)C1=CC=CO1 |
| Wikipedia | Methyl 2-Thiofuroate |
| Synonyms |
13679-61-3
Methyl thiofuroate
S-Methyl 2-furancarbothioate
S-Methyl thiofuroate
Methylthiol furoate
2-Furoic acid, thio-, S-methyl ester
Methyl thio-2-furoate
S-Methyl thio-2-furoate
Methyl 2-thiofuroate
2-Furancarbothioic acid, S-methyl ester
|
| Classifies |
Food Additive
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| 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. |
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 |
| Monoisotopic Mass | 142.009 |
| Exact Mass | 142.009 |
| XLogP | 1.4 |
| 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 |
ADMET
| 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 |
| 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 |
References
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|---|---|---|---|
| Bioaccumulation of Methyl Siloxanes in Common Carp (Cyprinus carpio) and in an Estuarine Food Web in Northeastern China. | Arch Environ Contam Toxicol | 2018 Sep 26 | 30259079 |
| Methyl-β-cyclodextrin potentiates the BITC-induced anti-cancer effect through modulation of the Akt phosphorylation in human colorectal cancer cells. | Biosci Biotechnol Biochem | 2018 Sep 10 | 30200817 |
| Bioactivity-Guided Isolation of Anti-Inflammatory Constituents of the Rare Mushroom Calvatia nipponica in LPS-Stimulated RAW264.7 Macrophages. | Chem Biodivers | 2018 Sep | 29933520 |
| Restorative effect of l-Dopa treatment against Ochratoxin A induced neurotoxicity. | Neurochem Int | 2018 Sep | 29627381 |
| Antioxidant and pro-oxidant actions of resveratrol on human serum albumin in the presence of toxic diabetes metabolites: Glyoxal and methyl-glyoxal. | Biochim Biophys Acta Gen Subj | 2018 Sep | 29902553 |
| Environmental concentrations of azinphos-methyl cause different toxic effects without affecting the main target (cholinesterases) in the freshwater gastropod Biomphalaria straminea. | Ecotoxicol Environ Saf | 2018 Oct 30 | 30005401 |
| In vitro toxicity and in silico docking analysis of two novel selective AH-receptor modulators. | Toxicol In Vitro | 2018 Oct | 29908305 |
| The anticonvulsant and anti-plasmid conjugation potential of Thymus vulgaris chemistry: An in vivo murine and in vitro study. | Food Chem Toxicol | 2018 Oct | 30055314 |
| Protective role of curcumin in ameliorating AFB<sub>1</sub>-induced apoptosis via mitochondrial pathway in liver cells. | Mol Biol Rep | 2018 Oct | 29974318 |
| Identification of a xenobiotic as a potential environmental trigger in primary biliary cholangitis. | J Hepatol | 2018 Nov | 30006067 |
| C19-Norditerpenoid Alkaloids from <i>Aconitum szechenyianum</i>. | Molecules | 2018 May 8 | 29738430 |
| Quantitative estimation of mercury intake by toxicokinetic modelling based on total mercury levels in humans. | Environ Int | 2018 May | 29455008 |
| Monosodium glutamate impairs the contraction of uterine visceral smooth muscle ex vivo of rat through augmentation of acetylcholine and nitric oxide signaling pathways. | Reprod Biol | 2018 Mar | 29402603 |
| Effects of grazing different ergovaline concentrations on vasoactivity of bovine lateral saphenous vein. | J Anim Sci | 2018 Jun 29 | 29701794 |
| Production of lutein, and polyunsaturated fatty acids by the acidophilic eukaryotic microalga Coccomyxa onubensis under abiotic stress by salt or ultraviolet light. | J Biosci Bioeng | 2018 Jun | 29370982 |
| Urolithins Attenuate LPS-Induced Neuroinflammation in BV2Microglia via MAPK, Akt, and NF-κB Signaling Pathways. | J Agric Food Chem | 2018 Jan 24 | 29336147 |
| Identification of protein kinase C isozymes involved in the anti-proliferative and pro-apoptotic activities of 10-Methyl-aplog-1, a simplified analog of debromoaplysiatoxin, in several cancer cell lines. | Biochem Biophys Res Commun | 2018 Jan 1 | 29129688 |
| Nanotitania crystals induced efficient photocatalytic color degradation, antimicrobial and larvicidal activity. | J Photochem Photobiol B | 2018 Jan | 29241121 |
| Nutritional management can assist a significant role in alleviation of arsenicosis. | J Trace Elem Med Biol | 2018 Jan | 29173466 |
| Mercuric resistant bacteria Aeromonas exhibits neurologic toxic effects on the developmental motor reflexes, and brain oxidative stress in mice offspring. | Microb Pathog | 2018 Jan | 29197524 |