METHYLENEBISBUTANETHIOLSULFONATE
General Information
| Mainterm | METHYLENEBISBUTANETHIOLSULFONATE |
| CAS Reg.No.(or other ID) | 16008-32-5 |
| Regnum |
176.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71586999 |
| IUPAC Name | 1-(butylsulfonylsulfanylmethylsulfanylsulfonyl)butane |
| InChI | InChI=1S/C9H20O4S4/c1-3-5-7-16(10,11)14-9-15-17(12,13)8-6-4-2/h3-9H2,1-2H3 |
| InChI Key | YPTZEQATJVXHMX-UHFFFAOYSA-N |
| Canonical SMILES | CCCCS(=O)(=O)SCSS(=O)(=O)CCCC |
| Molecular Formula | C9H20O4S4 |
| Wikipedia | methylenebisbutanethiolsulfonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 320.495 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 10 |
| Complexity | 336.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w O A B w 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 G A Q A A A A A C A C E Q A C C A A A A A A I A A A A A A H B 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 A A A = = |
| Topological Polar Surface Area | 136.0 |
| Monoisotopic Mass | 320.024 |
| Exact Mass | 320.024 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9385 |
| Human Intestinal Absorption | HIA+ | 0.9892 |
| Caco-2 Permeability | Caco2- | 0.5704 |
| P-glycoprotein Substrate | Non-substrate | 0.7115 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8100 |
| Non-inhibitor | 0.9810 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9143 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4242 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8188 |
| CYP450 2D6 Substrate | Non-substrate | 0.8361 |
| CYP450 3A4 Substrate | Non-substrate | 0.6001 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8152 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7202 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9078 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6535 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9356 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8629 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7108 |
| Non-inhibitor | 0.8504 | |
| AMES Toxicity | Non AMES toxic | 0.6514 |
| Carcinogens | Carcinogens | 0.6524 |
| Fish Toxicity | High FHMT | 0.8955 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9759 |
| Honey Bee Toxicity | High HBT | 0.7852 |
| Biodegradation | Ready biodegradable | 0.8792 |
| Acute Oral Toxicity | III | 0.4457 |
| Carcinogenicity (Three-class) | Non-required | 0.7051 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1989 | LogS |
| Caco-2 Permeability | 0.5929 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.0727 | LD50, mol/kg |
| Fish Toxicity | 1.5565 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2959 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Sulfonyls |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sulfonyls |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Sulfonyl - Sulfenyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as sulfonyls. These are compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H). |
From ClassyFire