PROPYL 2-METHYL-3-FURYL DISULFIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-METHYL-3-(PROPYLDITHIO)FURAN |
| Chemical Names: | 2-METHYL-3-FURYL PROPYL DISULFIDE |
| CAS number: | 61197-09-9 |
| JECFA number: | 1065 |
| FEMA number: | 3607 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | S |
| Report: | RS 952-JECFA 69/147 |
| Tox Monograph: | FAS 60-JECFA 69/627 |
| Specification: | FAO JECFA Monographs 5/135 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 43579 |
| IUPAC Name | 2-methyl-3-(propyldisulfanyl)furan |
| InChI | InChI=1S/C8H12OS2/c1-3-6-10-11-8-4-5-9-7(8)2/h4-5H,3,6H2,1-2H3 |
| InChI Key | YFPPCUTVJGGSQC-UHFFFAOYSA-N |
| Canonical SMILES | CCCSSC1=C(OC=C1)C |
| Molecular Formula | C8H12OS2 |
| Wikipedia | propyl 2-methyl-3-furyl disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 188.303 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 108.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I A B g 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 Y A A B E C I A K h S g A A G C A A k I A A I i B s G C M g M J j K E N B 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 | 63.7 |
| Monoisotopic Mass | 188.033 |
| Exact Mass | 188.033 |
| XLogP3 | None |
| XLogP3-AA | 2.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9926 |
| Human Intestinal Absorption | HIA+ | 0.9971 |
| Caco-2 Permeability | Caco2+ | 0.5840 |
| P-glycoprotein Substrate | Non-substrate | 0.7128 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7167 |
| Non-inhibitor | 0.6446 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7896 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4639 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8011 |
| CYP450 2D6 Substrate | Non-substrate | 0.7960 |
| CYP450 3A4 Substrate | Non-substrate | 0.6446 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6536 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5486 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8133 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6413 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7101 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7845 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8510 |
| Non-inhibitor | 0.8569 | |
| AMES Toxicity | Non AMES toxic | 0.7824 |
| Carcinogens | Non-carcinogens | 0.6420 |
| Fish Toxicity | High FHMT | 0.6625 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9199 |
| Honey Bee Toxicity | High HBT | 0.7437 |
| Biodegradation | Ready biodegradable | 0.5107 |
| Acute Oral Toxicity | III | 0.6027 |
| Carcinogenicity (Three-class) | Non-required | 0.4724 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8865 | LogS |
| Caco-2 Permeability | 1.6905 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4951 | LD50, mol/kg |
| Fish Toxicity | 1.4350 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3061 | 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 - Organic disulfide - Oxacycle - Sulfenyl compound - 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