2-METHYLTETRAHYDROFURAN-3-THIOL ACETATE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 252736-41-7 |
| JECFA number: | 2098 |
| FEMA number: | 4686 |
| 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 | 57373560 |
| IUPAC Name | O-(2-methyloxolan-3-yl) ethanethioate |
| InChI | InChI=1S/C7H12O2S/c1-5-7(3-4-8-5)9-6(2)10/h5,7H,3-4H2,1-2H3 |
| InChI Key | LBZOVRXKUSQSQY-UHFFFAOYSA-N |
| Canonical SMILES | CC1C(CCO1)OC(=S)C |
| Molecular Formula | C7H12O2S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 160.231 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 136.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M 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 g w A I C A A A A B A A E A A A A A A A A A A A A A A A A A A A A A A A B A A I A A A A C A A A F A A A C A A C 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 | 50.6 |
| Monoisotopic Mass | 160.056 |
| Exact Mass | 160.056 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9842 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5943 |
| P-glycoprotein Substrate | Non-substrate | 0.8022 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5259 |
| Non-inhibitor | 0.9084 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7571 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5227 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7902 |
| CYP450 2D6 Substrate | Non-substrate | 0.8047 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5903 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8649 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9304 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7320 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9304 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7083 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9452 |
| Non-inhibitor | 0.8675 | |
| AMES Toxicity | AMES toxic | 0.5110 |
| Carcinogens | Non-carcinogens | 0.8337 |
| Fish Toxicity | Low FHMT | 0.8699 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8237 |
| Honey Bee Toxicity | High HBT | 0.8426 |
| Biodegradation | Not ready biodegradable | 0.7720 |
| Acute Oral Toxicity | III | 0.6500 |
| Carcinogenicity (Three-class) | Non-required | 0.5787 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2669 | LogS |
| Caco-2 Permeability | 1.4636 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8697 | LD50, mol/kg |
| Fish Toxicity | 2.1284 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0983 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Oxolanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Oxolanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Oxolane - Carbothioic o-ester - Thiocarboxylic acid ester - Oxacycle - Thiocarboxylic acid or derivatives - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Thiocarbonyl group - Organosulfur compound - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms. |
From ClassyFire