o-(METHYLTHIO)PHENOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 1-HYDROXY-2-METHYLMERCAPTO-BENZENE, METHYL (2-HYDROXYPHENYL) SULFIDE, 2-METHYLMERCAPTOPHENOL |
| Chemical Names: | 2-(METHYLTHIO)PHENOL |
| CAS number: | 1073-29-6 |
| COE number: | 11553 |
| JECFA number: | 503 |
| FEMA number: | 3210 |
| 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.8/150 (2000) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61261 |
| IUPAC Name | 2-methylsulfanylphenol |
| InChI | InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 |
| InChI Key | SOOARYARZPXNAL-UHFFFAOYSA-N |
| Canonical SMILES | CSC1=CC=CC=C1O |
| Molecular Formula | C7H8OS |
| Wikipedia | O-(methylthio)phenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 85.0 |
| 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 A A A A A A w A A A A A A A A A A A B A A A A G g Q A C A A A C A S A 0 A C y B 4 A A A g i A A C B C A A A C A A A g K B A I i B o G C I g I J i K i E R K A c A A k w B E I m A e A Q A A A A A A A A A A A I A A A A A A A A A B A A A A A A A A A A A = = |
| Topological Polar Surface Area | 45.5 |
| Monoisotopic Mass | 140.03 |
| Exact Mass | 140.03 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| 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+ | 0.9070 |
| Human Intestinal Absorption | HIA+ | 0.9879 |
| Caco-2 Permeability | Caco2+ | 0.8212 |
| P-glycoprotein Substrate | Non-substrate | 0.7863 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9584 |
| Non-inhibitor | 0.9784 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8474 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7605 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6577 |
| CYP450 2D6 Substrate | Non-substrate | 0.7035 |
| CYP450 3A4 Substrate | Non-substrate | 0.6860 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6012 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7932 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9527 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7218 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9109 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5055 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9383 |
| Non-inhibitor | 0.9303 | |
| AMES Toxicity | Non AMES toxic | 0.8994 |
| Carcinogens | Non-carcinogens | 0.8226 |
| Fish Toxicity | High FHMT | 0.8784 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6525 |
| Honey Bee Toxicity | High HBT | 0.8466 |
| Biodegradation | Not ready biodegradable | 0.7905 |
| Acute Oral Toxicity | III | 0.5939 |
| Carcinogenicity (Three-class) | Non-required | 0.6058 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4977 | LogS |
| Caco-2 Permeability | 1.7528 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0640 | LD50, mol/kg |
| Fish Toxicity | 1.6471 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0115 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryl thioethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aryl thioether - Thiophenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkylarylthioether - Phenol - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
From ClassyFire