1,2,4-Trithiolane
General Information
| Chemical name | 1,2,4-Trithiolane |
| CAS number | 289-16-7 |
| Flavouring type | substances |
| FL No. | 15.111 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 9258 |
| IUPAC Name | 1,2,4-trithiolane |
| InChI | InChI=1S/C2H4S3/c1-3-2-5-4-1/h1-2H2 |
| InChI Key | QHGFEUAAQKJXDI-UHFFFAOYSA-N |
| Canonical SMILES | C1SCSS1 |
| Molecular Formula | C2H4S3 |
| Wikipedia | 1,2,4-trithiolane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 124.234 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 24.1 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A A A B g A A A A A A A A A A A A A A A A A S 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 A 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 | 123.948 |
| Exact Mass | 123.948 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9861 |
| Human Intestinal Absorption | HIA+ | 0.9930 |
| Caco-2 Permeability | Caco2+ | 0.5182 |
| P-glycoprotein Substrate | Non-substrate | 0.6915 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9253 |
| Non-inhibitor | 0.9884 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7873 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4775 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8963 |
| CYP450 2D6 Substrate | Non-substrate | 0.8417 |
| CYP450 3A4 Substrate | Non-substrate | 0.7835 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6518 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6831 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7405 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5473 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8651 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5772 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8874 |
| Non-inhibitor | 0.9555 | |
| AMES Toxicity | AMES toxic | 0.5841 |
| Carcinogens | Non-carcinogens | 0.6665 |
| Fish Toxicity | Low FHMT | 0.6927 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6552 |
| Honey Bee Toxicity | High HBT | 0.7580 |
| Biodegradation | Not ready biodegradable | 0.9057 |
| Acute Oral Toxicity | III | 0.5253 |
| Carcinogenicity (Three-class) | Non-required | 0.3828 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4229 | LogS |
| Caco-2 Permeability | 1.4667 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2859 | LD50, mol/kg |
| Fish Toxicity | 2.4071 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0833 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Trithiolanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Trithiolanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Trithiolane - Organic disulfide - Dialkylthioether - Thioether - Hydrocarbon derivative - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms. |
From ClassyFire