3-Butenyl isothiocyanate
Relevant Data
Food Additives Approved in the United States:
General Information
| Chemical name | 3-Butenyl isothiocyanate |
| CAS number | 3386-97-8 |
| JECFA number | 1889 |
| Flavouring type | substances |
| FL No. | 12.283 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 76922 |
| IUPAC Name | 4-isothiocyanatobut-1-ene |
| InChI | InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2 |
| InChI Key | SKIHGKNFJKJXPX-UHFFFAOYSA-N |
| Canonical SMILES | C=CCCN=C=S |
| Molecular Formula | C5H7NS |
| Wikipedia | 3-butenyl isothiocyanate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 113.178 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 92.3 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 A A A I A A A C k A C B C B A A A A A A g A A A I A A A A A A g A A A A A A 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 A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 44.4 |
| Monoisotopic Mass | 113.03 |
| Exact Mass | 113.03 |
| 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+ | 0.9579 |
| Human Intestinal Absorption | HIA+ | 0.7381 |
| Caco-2 Permeability | Caco2+ | 0.6565 |
| P-glycoprotein Substrate | Non-substrate | 0.8394 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7927 |
| Non-inhibitor | 0.8842 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5000 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5203 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8474 |
| CYP450 2D6 Substrate | Non-substrate | 0.6936 |
| CYP450 3A4 Substrate | Non-substrate | 0.7121 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5881 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8596 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8764 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7437 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8856 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5846 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7817 |
| Non-inhibitor | 0.9465 | |
| AMES Toxicity | AMES toxic | 0.8629 |
| Carcinogens | Carcinogens | 0.5408 |
| Fish Toxicity | High FHMT | 0.7909 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9397 |
| Honey Bee Toxicity | High HBT | 0.7609 |
| Biodegradation | Not ready biodegradable | 0.9947 |
| Acute Oral Toxicity | II | 0.6332 |
| Carcinogenicity (Three-class) | Non-required | 0.4747 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3615 | LogS |
| Caco-2 Permeability | 1.5018 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.8438 | LD50, mol/kg |
| Fish Toxicity | 1.7627 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6417 | 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