BUTYL ISOTHIOCYANATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | BUTYL ISOTHIOCYANATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 592-82-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11613 |
| IUPAC Name | 1-isothiocyanatobutane |
| InChI | InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3 |
| InChI Key | LIMQQADUEULBSO-UHFFFAOYSA-N |
| Canonical SMILES | CCCCN=C=S |
| Molecular Formula | C5H9NS |
| Wikipedia | butyl 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 | 3 |
| Complexity | 74.1 |
| 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 C A 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 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+ | 0.9646 |
| Human Intestinal Absorption | HIA+ | 0.9642 |
| Caco-2 Permeability | Caco2+ | 0.6788 |
| P-glycoprotein Substrate | Non-substrate | 0.7245 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8478 |
| Non-inhibitor | 0.9366 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5805 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7045 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8032 |
| CYP450 2D6 Substrate | Non-substrate | 0.6381 |
| CYP450 3A4 Substrate | Non-substrate | 0.7028 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6060 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8603 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8079 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7562 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9541 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7290 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8721 |
| Non-inhibitor | 0.9027 | |
| AMES Toxicity | Non AMES toxic | 0.6535 |
| Carcinogens | Carcinogens | 0.6107 |
| Fish Toxicity | High FHMT | 0.6360 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9619 |
| Honey Bee Toxicity | High HBT | 0.6875 |
| Biodegradation | Not ready biodegradable | 0.9696 |
| Acute Oral Toxicity | II | 0.5515 |
| Carcinogenicity (Three-class) | Non-required | 0.7085 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7885 | LogS |
| Caco-2 Permeability | 1.4337 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.8072 | LD50, mol/kg |
| Fish Toxicity | 2.1096 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6270 | 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