Phenylmethanethiol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Phenylmethanethiol |
| CAS number | 100-53-8 |
| COE number | 477 |
| JECFA number | 526 |
| Flavouring type | substances |
| FL No. | 12.005 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7509 |
| IUPAC Name | phenylmethanethiol |
| InChI | InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 |
| InChI Key | UENWRTRMUIOCKN-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CS |
| Molecular Formula | C7H8S |
| Wikipedia | benzyl mercaptan |
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 | 1 |
| Complexity | 55.4 |
| 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 E W A C w A I A A A A S A A i B C A A A C A A A g A A A I i A 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 A A O 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 | 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+ | 0.9776 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.8552 |
| P-glycoprotein Substrate | Non-substrate | 0.8528 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9631 |
| Non-inhibitor | 0.9762 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8048 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5348 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8220 |
| CYP450 2D6 Substrate | Non-substrate | 0.8600 |
| CYP450 3A4 Substrate | Non-substrate | 0.8275 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6974 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6594 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9247 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5765 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9040 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5540 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9144 |
| Non-inhibitor | 0.9531 | |
| AMES Toxicity | Non AMES toxic | 0.9630 |
| Carcinogens | Non-carcinogens | 0.5509 |
| Fish Toxicity | High FHMT | 0.8128 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9848 |
| Honey Bee Toxicity | High HBT | 0.7989 |
| Biodegradation | Not ready biodegradable | 0.7817 |
| Acute Oral Toxicity | II | 0.7491 |
| Carcinogenicity (Three-class) | Non-required | 0.5880 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7995 | LogS |
| Caco-2 Permeability | 2.0692 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3696 | LD50, mol/kg |
| Fish Toxicity | 0.8995 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1855 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire