ISOBUTYL ISOTHIOCYANATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | ISOBUTYL ISOTHIOCYANATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 591-82-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 68960 |
| IUPAC Name | 1-isothiocyanato-2-methylpropane |
| InChI | InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3 |
| InChI Key | NSDDRJXKROCWRZ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CN=C=S |
| Molecular Formula | C5H9NS |
| Wikipedia | isobutyl isothiocyanate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 115.194 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 82.1 |
| 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 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 | 44.4 |
| Monoisotopic Mass | 115.046 |
| Exact Mass | 115.046 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9647 |
| Human Intestinal Absorption | HIA+ | 0.9303 |
| Caco-2 Permeability | Caco2+ | 0.6111 |
| P-glycoprotein Substrate | Non-substrate | 0.8313 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8981 |
| Non-inhibitor | 0.9153 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7593 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6133 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8362 |
| CYP450 2D6 Substrate | Non-substrate | 0.7602 |
| CYP450 3A4 Substrate | Non-substrate | 0.6726 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6269 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8908 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8352 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8423 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8760 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8202 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9563 |
| Non-inhibitor | 0.9128 | |
| AMES Toxicity | Non AMES toxic | 0.7144 |
| Carcinogens | Carcinogens | 0.7150 |
| Fish Toxicity | High FHMT | 0.7587 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9853 |
| Honey Bee Toxicity | High HBT | 0.7853 |
| Biodegradation | Not ready biodegradable | 0.9872 |
| Acute Oral Toxicity | II | 0.4561 |
| Carcinogenicity (Three-class) | Non-required | 0.5903 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9766 | LogS |
| Caco-2 Permeability | 1.3810 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4511 | LD50, mol/kg |
| Fish Toxicity | 2.0419 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5576 | 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