2,5-Dimethyltetrahydro-3-furanthiol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2,5-Dimethyltetrahydro-3-furanthiol |
| CAS number | 26486-21-5 |
| JECFA number | 1091 |
| Flavouring type | substances |
| FL No. | 13.193 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 20442793 |
| IUPAC Name | 2,5-dimethyloxolane-3-thiol |
| InChI | InChI=1S/C6H12OS/c1-4-3-6(8)5(2)7-4/h4-6,8H,3H2,1-2H3 |
| InChI Key | WBELUTNLJPCIHS-UHFFFAOYSA-N |
| Canonical SMILES | CC1CC(C(O1)C)S |
| Molecular Formula | C6H12OS |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 132.221 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 84.6 |
| 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 A A A A A G g Q A A A A A C B S k w A K C A A A A B A Q 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 I A A A A C A A A E A A A A A A G 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 | 132.061 |
| Exact Mass | 132.061 |
| XLogP3 | None |
| XLogP3-AA | 1.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9917 |
| Human Intestinal Absorption | HIA+ | 0.9956 |
| Caco-2 Permeability | Caco2+ | 0.6210 |
| P-glycoprotein Substrate | Non-substrate | 0.7802 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7542 |
| Non-inhibitor | 0.9519 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8898 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6501 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8006 |
| CYP450 2D6 Substrate | Non-substrate | 0.8089 |
| CYP450 3A4 Substrate | Non-substrate | 0.6418 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6436 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8149 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9182 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6563 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9708 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6737 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9663 |
| Non-inhibitor | 0.8955 | |
| AMES Toxicity | Non AMES toxic | 0.8265 |
| Carcinogens | Non-carcinogens | 0.6645 |
| Fish Toxicity | High FHMT | 0.7794 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8419 |
| Honey Bee Toxicity | High HBT | 0.8116 |
| Biodegradation | Not ready biodegradable | 0.6098 |
| Acute Oral Toxicity | III | 0.5246 |
| Carcinogenicity (Three-class) | Non-required | 0.4635 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5850 | LogS |
| Caco-2 Permeability | 1.4181 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0563 | LD50, mol/kg |
| Fish Toxicity | 2.0287 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6344 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Tetrahydrofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetrahydrofurans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Tetrahydrofuran - Oxacycle - Ether - Dialkyl ether - 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 tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
From ClassyFire