o-TOLUENETHIOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-METHYL(THIOPHENOL), o-TOLYL MERCAPTAN |
| Chemical Names: | 2-METHYLBENZENETHIOL |
| CAS number: | 137-06-4 |
| COE number: | 2272 |
| JECFA number: | 528 |
| FEMA number: | 3240 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1999 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 896-JECFA 53/32 |
| Tox Monograph: | FAS 44-JECFA 53/125 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/152 (2000) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8712 |
| IUPAC Name | 2-methylbenzenethiol |
| InChI | InChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 |
| InChI Key | LXUNZSDDXMPKLP-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=CC=C1S |
| Molecular Formula | C7H8S |
| Wikipedia | O-toluenethiol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 124.201 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 70.8 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 g 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 A A O A A A A A A A E A A A A A A A A A A g A A A A A A A A A A A = = |
| Topological Polar Surface Area | 1.0 |
| Monoisotopic Mass | 124.035 |
| Exact Mass | 124.035 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9841 |
| Human Intestinal Absorption | HIA+ | 0.9934 |
| Caco-2 Permeability | Caco2+ | 0.7850 |
| P-glycoprotein Substrate | Non-substrate | 0.8159 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9262 |
| Non-inhibitor | 0.9805 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8604 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5186 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7092 |
| CYP450 2D6 Substrate | Non-substrate | 0.8353 |
| CYP450 3A4 Substrate | Non-substrate | 0.7894 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5223 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5176 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9037 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5076 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9081 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7128 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9756 |
| Non-inhibitor | 0.9409 | |
| AMES Toxicity | Non AMES toxic | 0.9495 |
| Carcinogens | Non-carcinogens | 0.6558 |
| Fish Toxicity | High FHMT | 0.9433 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9102 |
| Honey Bee Toxicity | High HBT | 0.7728 |
| Biodegradation | Not ready biodegradable | 0.9102 |
| Acute Oral Toxicity | III | 0.7500 |
| Carcinogenicity (Three-class) | Non-required | 0.4901 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5612 | LogS |
| Caco-2 Permeability | 2.0672 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0682 | LD50, mol/kg |
| Fish Toxicity | 1.2370 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7417 | 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 | Thiophenol - Toluene - 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