BENZYL METHYL SULFIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | METHYL BENZYL SULFIDE, METHYLTHIOMETHYLBENZENE, alpha-(METHYLTHIO)TOLUENE |
| Chemical Names: | BENZYL METHYL SULFIDE |
| CAS number: | 766-92-7 |
| JECFA number: | 460 |
| FEMA number: | 3597 |
| 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 7/FNP 52 Add.7/110 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 13016 |
| IUPAC Name | methylsulfanylmethylbenzene |
| InChI | InChI=1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 |
| InChI Key | OFQPKKGMNWASPN-UHFFFAOYSA-N |
| Canonical SMILES | CSCC1=CC=CC=C1 |
| Molecular Formula | C8H10S |
| Wikipedia | benzyl methyl sulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 138.228 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 65.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 y A I A A A A i A A i B C A A A C A A A g A B A I i A A 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 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 | 25.3 |
| Monoisotopic Mass | 138.05 |
| Exact Mass | 138.05 |
| 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+ | 0.9835 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8298 |
| P-glycoprotein Substrate | Non-substrate | 0.7096 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9669 |
| Non-inhibitor | 0.9632 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7801 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4865 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7891 |
| CYP450 2D6 Substrate | Non-substrate | 0.8384 |
| CYP450 3A4 Substrate | Non-substrate | 0.7455 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5394 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8632 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9134 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7858 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9459 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8088 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8715 |
| Non-inhibitor | 0.9419 | |
| AMES Toxicity | Non AMES toxic | 0.9334 |
| Carcinogens | Non-carcinogens | 0.6357 |
| Fish Toxicity | High FHMT | 0.8208 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9781 |
| Honey Bee Toxicity | High HBT | 0.7326 |
| Biodegradation | Not ready biodegradable | 0.8650 |
| Acute Oral Toxicity | III | 0.7718 |
| Carcinogenicity (Three-class) | Non-required | 0.5878 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1512 | LogS |
| Caco-2 Permeability | 2.0190 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8963 | LD50, mol/kg |
| Fish Toxicity | 1.5992 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0276 | 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 - Dialkylthioether - Sulfenyl compound - Thioether - 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