3,5-Di-isobutyl-1,2,4-trithiolane
General Information
| Chemical name | 3,5-Di-isobutyl-1,2,4-trithiolane |
| CAS number | 92900-67-9 |
| Flavouring type | substances |
| FL No. | 15.047 |
| 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 | 21773712 |
| IUPAC Name | 3,5-bis(2-methylpropyl)-1,2,4-trithiolane |
| InChI | InChI=1S/C10H20S3/c1-7(2)5-9-11-10(13-12-9)6-8(3)4/h7-10H,5-6H2,1-4H3 |
| InChI Key | KDWIVNVANGCLCA-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC1SC(SS1)CC(C)C |
| Molecular Formula | C10H20S3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 236.45 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 129.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 G A Q A A A A A D Q C E Q A C C A A A A A A g A A A A A A A A A A Q A A A B A A A A A A A A A A A A A g A A A A A A A A A A A g A A A A A A A I 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 | 236.073 |
| Exact Mass | 236.073 |
| XLogP3 | None |
| XLogP3-AA | 5.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9846 |
| Human Intestinal Absorption | HIA+ | 0.9936 |
| Caco-2 Permeability | Caco2+ | 0.5189 |
| P-glycoprotein Substrate | Non-substrate | 0.7601 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8080 |
| Non-inhibitor | 0.8380 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8944 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4344 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7955 |
| CYP450 2D6 Substrate | Non-substrate | 0.8215 |
| CYP450 3A4 Substrate | Non-substrate | 0.6966 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7219 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6791 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7876 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6570 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8356 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5233 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9641 |
| Non-inhibitor | 0.9294 | |
| AMES Toxicity | Non AMES toxic | 0.7178 |
| Carcinogens | Non-carcinogens | 0.6074 |
| Fish Toxicity | High FHMT | 0.9529 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9576 |
| Honey Bee Toxicity | High HBT | 0.8408 |
| Biodegradation | Not ready biodegradable | 0.8534 |
| Acute Oral Toxicity | III | 0.5851 |
| Carcinogenicity (Three-class) | Non-required | 0.5042 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2743 | LogS |
| Caco-2 Permeability | 1.2516 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1039 | LD50, mol/kg |
| Fish Toxicity | 0.4817 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3027 | 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