Methyl phenyl sulfide
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Methyl phenyl sulfide |
| CAS number | 100-68-5 |
| COE number | 11533 |
| JECFA number | 459 |
| Flavouring type | substances |
| FL No. | 12.162 |
| 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 | 7520 |
| IUPAC Name | methylsulfanylbenzene |
| InChI | InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 |
| InChI Key | HNKJADCVZUBCPG-UHFFFAOYSA-N |
| Canonical SMILES | CSC1=CC=CC=C1 |
| Molecular Formula | C7H8S |
| Wikipedia | methyl phenyl sulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 124.201 |
| Hydrogen Bond Donor Count | 0 |
| 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 C A C A U A C y A Y A A A A i A A C B C A A A C A A A g C B A I i B g A A I g I I C K g 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 | 25.3 |
| 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+ | 0.9698 |
| Human Intestinal Absorption | HIA+ | 0.9890 |
| Caco-2 Permeability | Caco2+ | 0.7784 |
| P-glycoprotein Substrate | Non-substrate | 0.8173 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9695 |
| Non-inhibitor | 0.9692 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8386 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5516 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7347 |
| CYP450 2D6 Substrate | Non-substrate | 0.8610 |
| CYP450 3A4 Substrate | Non-substrate | 0.7867 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6271 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5655 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9207 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6401 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9410 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5058 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9751 |
| Non-inhibitor | 0.9606 | |
| AMES Toxicity | Non AMES toxic | 0.9717 |
| Carcinogens | Non-carcinogens | 0.6666 |
| Fish Toxicity | High FHMT | 0.8770 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9320 |
| Honey Bee Toxicity | High HBT | 0.8186 |
| Biodegradation | Not ready biodegradable | 0.8865 |
| Acute Oral Toxicity | III | 0.8247 |
| Carcinogenicity (Three-class) | Non-required | 0.4796 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3277 | LogS |
| Caco-2 Permeability | 2.0762 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1954 | LD50, mol/kg |
| Fish Toxicity | 1.9002 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3049 | 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 - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Hydrocarbon derivative - 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