4-(METHYLTHIO)BUTYL ISOTHIOCYANATE
General Information
| Mainterm | 4-(METHYLTHIO)BUTYL ISOTHIOCYANATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 4430-36-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 78160 |
| IUPAC Name | 1-isothiocyanato-4-methylsulfanylbutane |
| InChI | InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3 |
| InChI Key | IHQDGXUYTSZGOG-UHFFFAOYSA-N |
| Canonical SMILES | CSCCCCN=C=S |
| Molecular Formula | C6H11NS2 |
| Wikipedia | erucin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 161.281 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 97.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i 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 H A Q A A A A A C A D F Q A S C A A I A A A g k A A A A B A A A A A A A A B A A A A A A A A A A A A A g 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 A A A A A A A A A = = |
| Topological Polar Surface Area | 69.8 |
| Monoisotopic Mass | 161.033 |
| Exact Mass | 161.033 |
| XLogP3 | None |
| XLogP3-AA | 3.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9722 |
| Human Intestinal Absorption | HIA+ | 0.8389 |
| Caco-2 Permeability | Caco2+ | 0.6308 |
| P-glycoprotein Substrate | Non-substrate | 0.5730 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8383 |
| Non-inhibitor | 0.9248 | |
| Renal Organic Cation Transporter | Inhibitor | 0.6033 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7622 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8073 |
| CYP450 2D6 Substrate | Non-substrate | 0.6278 |
| CYP450 3A4 Substrate | Non-substrate | 0.6706 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5540 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8905 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8659 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8056 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9622 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9179 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6440 |
| Non-inhibitor | 0.7974 | |
| AMES Toxicity | AMES toxic | 0.5301 |
| Carcinogens | Non-carcinogens | 0.6038 |
| Fish Toxicity | High FHMT | 0.5000 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8826 |
| Honey Bee Toxicity | High HBT | 0.6118 |
| Biodegradation | Not ready biodegradable | 0.9877 |
| Acute Oral Toxicity | III | 0.4493 |
| Carcinogenicity (Three-class) | Non-required | 0.5721 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4377 | LogS |
| Caco-2 Permeability | 1.2696 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7824 | LD50, mol/kg |
| Fish Toxicity | 2.1069 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1196 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Isothiocyanates |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isothiocyanates |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Isothiocyanate - Dialkylthioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. |
From ClassyFire