2,2'-(THIODIMETHYLENE)-DIFURAN
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2,2'-(THIODIMETHYLENE)-DIFURAN |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 13678-67-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61659 |
| IUPAC Name | 2-(furan-2-ylmethylsulfanylmethyl)furan |
| InChI | InChI=1S/C10H10O2S/c1-3-9(11-5-1)7-13-8-10-4-2-6-12-10/h1-6H,7-8H2 |
| InChI Key | UYLKDZXJEKFFHJ-UHFFFAOYSA-N |
| Canonical SMILES | C1=COC(=C1)CSCC2=CC=CO2 |
| Molecular Formula | C10H10O2S |
| Wikipedia | difurfuryl sulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.248 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 136.0 |
| 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 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 o 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 | 51.6 |
| Monoisotopic Mass | 194.04 |
| Exact Mass | 194.04 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9914 |
| Human Intestinal Absorption | HIA+ | 0.9971 |
| Caco-2 Permeability | Caco2+ | 0.6111 |
| P-glycoprotein Substrate | Non-substrate | 0.7752 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8571 |
| Non-inhibitor | 0.9579 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7628 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6067 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8621 |
| CYP450 2D6 Substrate | Non-substrate | 0.8693 |
| CYP450 3A4 Substrate | Non-substrate | 0.7741 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5402 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7822 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8309 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5411 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9532 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5330 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6680 |
| Non-inhibitor | 0.9549 | |
| AMES Toxicity | Non AMES toxic | 0.7142 |
| Carcinogens | Non-carcinogens | 0.7137 |
| Fish Toxicity | Low FHMT | 0.9397 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8247 |
| Honey Bee Toxicity | High HBT | 0.7196 |
| Biodegradation | Not ready biodegradable | 0.8350 |
| Acute Oral Toxicity | II | 0.4717 |
| Carcinogenicity (Three-class) | Danger | 0.5463 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7026 | LogS |
| Caco-2 Permeability | 1.5197 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7334 | LD50, mol/kg |
| Fish Toxicity | 2.4121 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1171 | 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 - Oxacycle - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - 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