2,4,6-TRITHIAHEPTANE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2,4,6-TRITHIAHEPTANE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 6540-86-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 399848 |
| IUPAC Name | methylsulfanyl(methylsulfanylmethylsulfanyl)methane |
| InChI | InChI=1S/C4H10S3/c1-5-3-7-4-6-2/h3-4H2,1-2H3 |
| InChI Key | PQFOEUXAUYRCAY-UHFFFAOYSA-N |
| Canonical SMILES | CSCSCSC |
| Molecular Formula | C4H10S3 |
| Wikipedia | 2,4,6-trithiaheptane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.304 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 26.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A A A A A A A A A A A A A A A A A E A Q A A A A A A A A A A A C C A A A A A A g A A A A A A A A A A Q 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 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 | 75.9 |
| Monoisotopic Mass | 153.994 |
| Exact Mass | 153.994 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9837 |
| Human Intestinal Absorption | HIA+ | 0.9882 |
| Caco-2 Permeability | Caco2+ | 0.6766 |
| P-glycoprotein Substrate | Non-substrate | 0.7621 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9457 |
| Non-inhibitor | 0.9258 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8412 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6806 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8766 |
| CYP450 2D6 Substrate | Non-substrate | 0.8199 |
| CYP450 3A4 Substrate | Non-substrate | 0.6943 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7797 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8932 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9342 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8701 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9713 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9130 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9017 |
| Non-inhibitor | 0.9148 | |
| AMES Toxicity | Non AMES toxic | 0.8279 |
| Carcinogens | Carcinogens | 0.6857 |
| Fish Toxicity | Low FHMT | 0.6784 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8884 |
| Honey Bee Toxicity | High HBT | 0.7869 |
| Biodegradation | Not ready biodegradable | 0.8309 |
| Acute Oral Toxicity | III | 0.7011 |
| Carcinogenicity (Three-class) | Non-required | 0.4563 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3765 | LogS |
| Caco-2 Permeability | 1.6419 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8419 | LD50, mol/kg |
| Fish Toxicity | 2.9770 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7706 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioacetals |
| Subclass | Dithioacetals |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dithioacetals |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Thioacetal - Dialkylthioether - Sulfenyl compound - Thioether - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dithioacetals. These are compounds containing a dithioacetal functional group with the general structure R2C(SR')2. |
From ClassyFire