METHYL BENZYL DISULFIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | BENZYLDITHIOMETHANE, METHYL PHENYLMETHYL DISULFIDE |
| Chemical Names: | BENZYL METHYL DISULFIDE |
| CAS number: | 699-10-5 |
| COE number: | 11508 |
| JECFA number: | 577 |
| FEMA number: | 3504 |
| 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.7/124 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12779 |
| IUPAC Name | (methyldisulfanyl)methylbenzene |
| InChI | InChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 |
| InChI Key | NWYGPVZOBBHKLI-UHFFFAOYSA-N |
| Canonical SMILES | CSSCC1=CC=CC=C1 |
| Molecular Formula | C8H10S2 |
| Wikipedia | benzyl methyl disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.288 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 77.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w A A B g 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 C 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 | 50.6 |
| Monoisotopic Mass | 170.022 |
| Exact Mass | 170.022 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9821 |
| Human Intestinal Absorption | HIA+ | 0.9971 |
| Caco-2 Permeability | Caco2+ | 0.7507 |
| P-glycoprotein Substrate | Non-substrate | 0.7184 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9613 |
| Non-inhibitor | 0.9920 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7526 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4716 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8023 |
| CYP450 2D6 Substrate | Non-substrate | 0.8367 |
| CYP450 3A4 Substrate | Non-substrate | 0.7415 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5615 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7019 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8327 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6693 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8705 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6213 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8894 |
| Non-inhibitor | 0.9571 | |
| AMES Toxicity | Non AMES toxic | 0.8758 |
| Carcinogens | Non-carcinogens | 0.5897 |
| Fish Toxicity | High FHMT | 0.9319 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9902 |
| Honey Bee Toxicity | High HBT | 0.7960 |
| Biodegradation | Not ready biodegradable | 0.8800 |
| Acute Oral Toxicity | II | 0.5837 |
| Carcinogenicity (Three-class) | Non-required | 0.6904 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9475 | LogS |
| Caco-2 Permeability | 1.8880 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4492 | LD50, mol/kg |
| Fish Toxicity | 1.0354 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1720 | 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 - Dialkyldisulfide - Organic disulfide - Sulfenyl compound - 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