2-FURANMETHANETHIOL FORMATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-FURANMETHANETHIOL FORMATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 59020-90-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62144 |
| IUPAC Name | S-(furan-2-ylmethyl) methanethioate |
| InChI | InChI=1S/C6H6O2S/c7-5-9-4-6-2-1-3-8-6/h1-3,5H,4H2 |
| InChI Key | GFAOAYJTEVHTLA-UHFFFAOYSA-N |
| Canonical SMILES | C1=COC(=C1)CSC=O |
| Molecular Formula | C6H6O2S |
| Wikipedia | furfuryl mercaptan formate |
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 | 3 |
| Complexity | 95.1 |
| 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 k 0 A K w B I A A B E i I A K h S g A A C C A A k I B A I i A E G C M g M J j K k N R q C G S C k w B E I q Y 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 A A A A = = |
| Topological Polar Surface Area | 55.5 |
| Monoisotopic Mass | 142.009 |
| Exact Mass | 142.009 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| 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+ | 0.9923 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6948 |
| P-glycoprotein Substrate | Non-substrate | 0.8384 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8824 |
| Non-inhibitor | 0.9078 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8054 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6897 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8350 |
| CYP450 2D6 Substrate | Non-substrate | 0.8950 |
| CYP450 3A4 Substrate | Non-substrate | 0.7637 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5473 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8118 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9035 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5580 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9671 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8899 |
| Non-inhibitor | 0.9599 | |
| AMES Toxicity | Non AMES toxic | 0.7488 |
| Carcinogens | Non-carcinogens | 0.6881 |
| Fish Toxicity | Low FHMT | 0.7873 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9882 |
| Honey Bee Toxicity | High HBT | 0.7582 |
| Biodegradation | Ready biodegradable | 0.5916 |
| Acute Oral Toxicity | III | 0.5078 |
| Carcinogenicity (Three-class) | Non-required | 0.3943 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4742 | LogS |
| Caco-2 Permeability | 1.6727 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5569 | LD50, mol/kg |
| Fish Toxicity | 1.5540 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3994 | 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 - 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 - Carbonyl group - 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