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
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