BIS(2-METHYLPHENYL) DISULFIDE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | BIS(2-METHYLPHENYL) DISULFIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 4032-80-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 77652 |
| IUPAC Name | 1-methyl-2-[(2-methylphenyl)disulfanyl]benzene |
| InChI | InChI=1S/C14H14S2/c1-11-7-3-5-9-13(11)15-16-14-10-6-4-8-12(14)2/h3-10H,1-2H3 |
| InChI Key | ZSSCTTQONPHGRA-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=CC=C1SSC2=CC=CC=C2C |
| Molecular Formula | C14H14S2 |
| Wikipedia | bis(2-methylphenyl) disulfide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 246.386 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 183.0 |
| 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 Y A A A A A A A A A A B Q A A A G A Q A A A A A D A C A W A A y A Y A A A A C A A i B C A A A G 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 g A A O A A A A A A A E A A A A A A A A A A g A A A A A A A A A A A = = |
| Topological Polar Surface Area | 50.6 |
| Monoisotopic Mass | 246.054 |
| Exact Mass | 246.054 |
| XLogP3 | None |
| XLogP3-AA | 4.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9892 |
| Human Intestinal Absorption | HIA+ | 0.9945 |
| Caco-2 Permeability | Caco2+ | 0.7048 |
| P-glycoprotein Substrate | Non-substrate | 0.7584 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7668 |
| Non-inhibitor | 0.9806 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8119 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5612 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7420 |
| CYP450 2D6 Substrate | Non-substrate | 0.8109 |
| CYP450 3A4 Substrate | Non-substrate | 0.7102 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6869 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.7808 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8043 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7815 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5766 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9374 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9713 |
| Non-inhibitor | 0.8566 | |
| AMES Toxicity | Non AMES toxic | 0.8037 |
| Carcinogens | Non-carcinogens | 0.5484 |
| Fish Toxicity | High FHMT | 0.9872 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9682 |
| Honey Bee Toxicity | High HBT | 0.7715 |
| Biodegradation | Not ready biodegradable | 0.9627 |
| Acute Oral Toxicity | III | 0.7711 |
| Carcinogenicity (Three-class) | Non-required | 0.5330 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.8006 | LogS |
| Caco-2 Permeability | 2.0118 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3315 | LD50, mol/kg |
| Fish Toxicity | 0.3928 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2221 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Toluenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Toluenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Toluene - Organic disulfide - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group. |
From ClassyFire