Thiophenol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
Chemical name | Thiophenol |
CAS number | 108-98-5 |
COE number | 11585 |
JECFA number | 525 |
Flavouring type | substances |
FL No. | 12.080 |
Mixture | No |
Purity of the named substance at least 95% unless otherwise specified | |
Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF2D Structure | |
CID | 7969 |
IUPAC Name | benzenethiol |
InChI | InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H |
InChI Key | RMVRSNDYEFQCLF-UHFFFAOYSA-N |
Canonical SMILES | C1=CC=C(C=C1)S |
Molecular Formula | C6H6S |
Wikipedia | thiophenol |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 110.174 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 1 |
Rotatable Bond Count | 0 |
Complexity | 46.1 |
CACTVS Substructure Key Fingerprint | A A A D c Y 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 C A C A U A A w A Y A A A A S A A C 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 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 | 1.0 |
Monoisotopic Mass | 110.019 |
Exact Mass | 110.019 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 7 |
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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
Model | Result | Probability |
---|---|---|
Absorption | ||
Blood-Brain Barrier | BBB+ | 0.9775 |
Human Intestinal Absorption | HIA+ | 0.9893 |
Caco-2 Permeability | Caco2+ | 0.8002 |
P-glycoprotein Substrate | Non-substrate | 0.8636 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.9709 |
Non-inhibitor | 0.9805 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.8560 |
Distribution | ||
Subcellular localization | Lysosome | 0.5290 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.7890 |
CYP450 2D6 Substrate | Non-substrate | 0.8741 |
CYP450 3A4 Substrate | Non-substrate | 0.8293 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.6501 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.5071 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9195 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.5940 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9053 |
CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6467 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9782 |
Non-inhibitor | 0.9621 | |
AMES Toxicity | Non AMES toxic | 0.9600 |
Carcinogens | Non-carcinogens | 0.6115 |
Fish Toxicity | High FHMT | 0.9216 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.9217 |
Honey Bee Toxicity | High HBT | 0.8334 |
Biodegradation | Not ready biodegradable | 0.8261 |
Acute Oral Toxicity | I | 0.6795 |
Carcinogenicity (Three-class) | Warning | 0.4483 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -2.2865 | LogS |
Caco-2 Permeability | 2.1370 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 2.6282 | LD50, mol/kg |
Fish Toxicity | 1.1358 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.8050 | 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 - 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