FURFURYL METHYL SULFIDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | FURFURYL METHYL SULFIDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 1438-91-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 518937 |
| IUPAC Name | 2-(methylsulfanylmethyl)furan |
| InChI | InChI=1S/C6H8OS/c1-8-5-6-3-2-4-7-6/h2-4H,5H2,1H3 |
| InChI Key | SKSFHXVDHVKIBN-UHFFFAOYSA-N |
| Canonical SMILES | CSCC1=CC=CO1 |
| Molecular Formula | C6H8OS |
| Wikipedia | furfuryl methyl sulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.189 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 65.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I 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 y 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 | 38.4 |
| Monoisotopic Mass | 128.03 |
| Exact Mass | 128.03 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9936 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6803 |
| P-glycoprotein Substrate | Non-substrate | 0.7061 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8855 |
| Non-inhibitor | 0.9206 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7729 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4737 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7944 |
| CYP450 2D6 Substrate | Non-substrate | 0.8433 |
| CYP450 3A4 Substrate | Non-substrate | 0.6905 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5117 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8328 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8831 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5637 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9694 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7005 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7105 |
| Non-inhibitor | 0.9389 | |
| AMES Toxicity | Non AMES toxic | 0.8092 |
| Carcinogens | Non-carcinogens | 0.7145 |
| Fish Toxicity | Low FHMT | 0.8323 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7610 |
| Honey Bee Toxicity | High HBT | 0.7169 |
| Biodegradation | Not ready biodegradable | 0.6594 |
| Acute Oral Toxicity | III | 0.5473 |
| Carcinogenicity (Three-class) | Danger | 0.3776 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7557 | LogS |
| Caco-2 Permeability | 1.5496 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3350 | LD50, mol/kg |
| Fish Toxicity | 2.1466 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4426 | 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