6-(METHYLTHIO)HEXYL ISOTHIOCYANATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 6-(METHYLTHIO)HEXYL ISOTHIOCYANATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 4430-39-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165224 |
| IUPAC Name | 1-isothiocyanato-6-methylsulfanylhexane |
| InChI | InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3 |
| InChI Key | YIBXPFAXPUDDTK-UHFFFAOYSA-N |
| Canonical SMILES | CSCCCCCCN=C=S |
| Molecular Formula | C8H15NS2 |
| Wikipedia | 6-(methylthio)hexyl isothiocyanate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 189.335 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| Complexity | 119.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y 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 I g g A A A A A A A A A A A A A E 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 = = |
| Topological Polar Surface Area | 69.8 |
| Monoisotopic Mass | 189.065 |
| Exact Mass | 189.065 |
| XLogP3 | None |
| XLogP3-AA | 3.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9653 |
| Human Intestinal Absorption | HIA+ | 0.8612 |
| Caco-2 Permeability | Caco2+ | 0.6108 |
| P-glycoprotein Substrate | Non-substrate | 0.5934 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7999 |
| Non-inhibitor | 0.8353 | |
| Renal Organic Cation Transporter | Inhibitor | 0.6332 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7444 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8208 |
| CYP450 2D6 Substrate | Non-substrate | 0.6264 |
| CYP450 3A4 Substrate | Non-substrate | 0.6888 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5666 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9039 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8720 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8159 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9712 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9293 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5514 |
| Non-inhibitor | 0.7723 | |
| AMES Toxicity | AMES toxic | 0.5136 |
| Carcinogens | Non-carcinogens | 0.6136 |
| Fish Toxicity | High FHMT | 0.7371 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9840 |
| Honey Bee Toxicity | High HBT | 0.6074 |
| Biodegradation | Not ready biodegradable | 0.9888 |
| Acute Oral Toxicity | III | 0.5487 |
| Carcinogenicity (Three-class) | Non-required | 0.5648 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1234 | LogS |
| Caco-2 Permeability | 1.1414 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7688 | LD50, mol/kg |
| Fish Toxicity | 1.4772 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4417 | 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