Structure via PubChem · Public domain (PubChem)
allyl isothiocyanate
Sign in to saveAlso known as Mustard oil, 3-Isothiocyanato-1-propene, AITC, AIT, oil of mustard, allyl mustard oil, volatile mustard oil, isothiocyanic acid allyl ester
chemical compound
In the Vinony graph
Within Vinony's link graph, allyl isothiocyanate is referenced by 623 other articles, and connects out to tear gas, isothiocyanate and glucosinolate.
Vinony files it under Allyl compounds, Antibiotics and Chembox having GHS data.
Its subject is documented across 26 Wikipedia language editions.
Chemical data
- Formula
- C4H5NS
- Molecular weight
- 99.16 g/mol
- IUPAC name
- 3-isothiocyanatoprop-1-ene
- SMILES
- C=CCN=C=S
- InChIKey
- ZOJBYZNEUISWFT-UHFFFAOYSA-N
- XLogP
- 2.4
- Polar surface area
- 44.5 Ų
- H-bond donors
- 0
- H-bond acceptors
- 2
- Formal charge
- 0
via PubChem
Drug data · ChEMBL
- Max clinical phase
- Phase 1
- Molecule type
- Small molecule
- Indications
- pulmonary fibrosis
via ChEMBL · EBI
Research
1,139 papers- Allyl isothiocyanate.IARC monographs on the evaluation of carcinogenic risks to humans · 1999
- Allyl isothiocyanate regulates oxidative stress, inflammation, cell proliferation, cell cycle arrest, apoptosis, angiogenesis, invasion and metastasis via interaction with multiple cell signaling pathways.Histochemistry and cell biology · 2024
- Allyl isothiocyanate as a cancer chemopreventive phytochemical.Molecular nutrition & food research · 2010
- Allyl isothiocyanate exacerbates acute toxoplasmosis through inhibition of inflammatory cytokines.Parasites, hosts and diseases · 2024
- Anti-Malarial Activity of Allyl Isothiocyanate and N-acetyl-S-(N-allylthiocarbamoyl)-l-Cysteine.Molecular nutrition & food research · 2023
via PubMed
Wikidata facts
- Subclass of
- chemical compound
- Has part
- nitrogen
- Mass
- 99.01427
Show 10 more facts
- Commons category
- Allyl isothiocyanate
- chemical formula
- C₄H₅NS
- canonical SMILES
- C=CCN=C=S
- refractive index
- 1.52
- found in taxon
- Arabidopsis thaliana
- melting point
- -80
- boiling point
- 151.5
- density
- 1.02
- has characteristic
- bitterness
- described by source
- Encyclopædia Britannica 11th edition
via Wikidata · CC0
Connections
tear gas
Entity
isothiocyanate
Entity
glucosinolate
Entity
hepoxilin
Entity
Onion
Entity
Allium sativum
Entity
calcium
Entity
International Standard Book Number
Entity
ginger
Entity
tobacco
Entity
proton
Entity
enzyme
Entity
lanthanum
Entity
antibiotic
Entity
black pepper
Entity
Raphanus sativus
Entity
tear
Entity
heat
Entity
clove
Entity
Curcuma longa
Entity