ISOAMYL ISOTHIOCYANATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | ISOAMYL ISOTHIOCYANATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 628-03-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 79086 |
| IUPAC Name | 1-isothiocyanato-3-methylbutane |
| InChI | InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3 |
| InChI Key | JATNWMBUDXLMEO-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCN=C=S |
| Molecular Formula | C6H11NS |
| Wikipedia | isoamyl isothiocyanate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 129.221 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 92.7 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i A A 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 H A Q A A A A A D Q D B A A Q C A A I A A A A k A A A A B 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 A A A A A A A A A A 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 | 44.4 |
| Monoisotopic Mass | 129.061 |
| Exact Mass | 129.061 |
| XLogP3 | None |
| XLogP3-AA | 3.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9667 |
| Human Intestinal Absorption | HIA+ | 0.9177 |
| Caco-2 Permeability | Caco2+ | 0.6611 |
| P-glycoprotein Substrate | Non-substrate | 0.7305 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8575 |
| Non-inhibitor | 0.9379 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5456 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6663 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8088 |
| CYP450 2D6 Substrate | Non-substrate | 0.6050 |
| CYP450 3A4 Substrate | Non-substrate | 0.6082 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5520 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8979 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8493 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8166 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9667 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8925 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9170 |
| Non-inhibitor | 0.9011 | |
| AMES Toxicity | Non AMES toxic | 0.5000 |
| Carcinogens | Carcinogens | 0.5678 |
| Fish Toxicity | High FHMT | 0.7783 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9540 |
| Honey Bee Toxicity | High HBT | 0.7008 |
| Biodegradation | Not ready biodegradable | 0.9759 |
| Acute Oral Toxicity | III | 0.4736 |
| Carcinogenicity (Three-class) | Non-required | 0.6994 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3466 | LogS |
| Caco-2 Permeability | 1.4329 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6135 | LD50, mol/kg |
| Fish Toxicity | 1.8746 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4499 | 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 - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - 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