BENZENETHIOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | BENZENETHIOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 108-98-5 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D 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