2-METHYL-4,5-DIHYDROFURAN-3-THIOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 26486-13-5 |
| JECFA number: | 2097 |
| FEMA number: | 4683 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 526177 |
| IUPAC Name | 5-methyl-2,3-dihydrofuran-4-thiol |
| InChI | InChI=1S/C5H8OS/c1-4-5(7)2-3-6-4/h7H,2-3H2,1H3 |
| InChI Key | IHRSRTFITLMUQC-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(CCO1)S |
| Molecular Formula | C5H8OS |
| Wikipedia | 4,5-dihydro-2-methyl-3-furanthiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.178 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 107.0 |
| 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 Q A A A A A A A A A A A A A A A A A A A A A A G g Q A A A A A C A S g w A I C A A A A B A S A A A B A A A A A C A A g I A A A C A A A A A g A A A A A A A A C A A A A Q A A I A 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 A = = |
| Topological Polar Surface Area | 10.2 |
| Monoisotopic Mass | 116.03 |
| Exact Mass | 116.03 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9849 |
| Human Intestinal Absorption | HIA+ | 0.9943 |
| Caco-2 Permeability | Caco2+ | 0.5838 |
| P-glycoprotein Substrate | Non-substrate | 0.6851 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7610 |
| Non-inhibitor | 0.9636 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7240 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6025 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7571 |
| CYP450 2D6 Substrate | Non-substrate | 0.8160 |
| CYP450 3A4 Substrate | Non-substrate | 0.5594 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5644 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7886 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8910 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6156 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9591 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6331 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8936 |
| Non-inhibitor | 0.8989 | |
| AMES Toxicity | Non AMES toxic | 0.8045 |
| Carcinogens | Non-carcinogens | 0.8578 |
| Fish Toxicity | High FHMT | 0.5927 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5864 |
| Honey Bee Toxicity | High HBT | 0.8192 |
| Biodegradation | Ready biodegradable | 0.7731 |
| Acute Oral Toxicity | III | 0.6513 |
| Carcinogenicity (Three-class) | Non-required | 0.4496 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8223 | LogS |
| Caco-2 Permeability | 1.6193 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0995 | LD50, mol/kg |
| Fish Toxicity | 1.8775 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5088 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dihydrofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dihydrofurans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Dihydrofuran - Oxacycle - Thioenol - Alkylthiol - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dihydrofurans. These are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. |
From ClassyFire