2,6-DIMETHYLTHIOPHENOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2,6-DIMETHYLTHIOPHENOL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 118-72-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61045 |
| IUPAC Name | 2,6-dimethylbenzenethiol |
| InChI | InChI=1S/C8H10S/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3 |
| InChI Key | QCLJODDRBGKIRW-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C(=CC=C1)C)S |
| Molecular Formula | C8H10S |
| Wikipedia | 2,6-dimethylthiophenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 138.228 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 80.6 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w A A B A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A G A Q A A A A A D A C A W A A y A Y A A A A S A A i B C A A A C A A A g A A A I i B A A A I g I I C K A E R C A I A A g g A A I i A c A g E A O A A A C A A A E A A A A A A Q A A A g A A A A A A A A A A A = = |
| Topological Polar Surface Area | 1.0 |
| Monoisotopic Mass | 138.05 |
| Exact Mass | 138.05 |
| XLogP3 | None |
| XLogP3-AA | 2.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9852 |
| Human Intestinal Absorption | HIA+ | 0.9914 |
| Caco-2 Permeability | Caco2+ | 0.7900 |
| P-glycoprotein Substrate | Non-substrate | 0.8163 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9226 |
| Non-inhibitor | 0.9784 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8692 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4962 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7498 |
| CYP450 2D6 Substrate | Non-substrate | 0.8013 |
| CYP450 3A4 Substrate | Non-substrate | 0.7578 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5224 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5659 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8735 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5202 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8732 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7159 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9818 |
| Non-inhibitor | 0.9253 | |
| AMES Toxicity | Non AMES toxic | 0.9074 |
| Carcinogens | Non-carcinogens | 0.6115 |
| Fish Toxicity | High FHMT | 0.9411 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9279 |
| Honey Bee Toxicity | High HBT | 0.7863 |
| Biodegradation | Not ready biodegradable | 0.9296 |
| Acute Oral Toxicity | III | 0.7954 |
| Carcinogenicity (Three-class) | Non-required | 0.4968 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8764 | LogS |
| Caco-2 Permeability | 2.1038 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8807 | LD50, mol/kg |
| Fish Toxicity | 1.1347 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8537 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Thiophenols |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiophenols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | M-xylene - Xylene - Thiophenol - Monocyclic benzene moiety - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom. |
From ClassyFire