
Allyl Isothiocyanate
Allyl isothiocyanate is an isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152C, it is responsible for the pungent taste of mustard, horseradish, and wasabi. It has a role as a metabolite, an antimicrobial agent, an antineoplastic agent, an apoptosis inducer and a lachrymator. It is an alkenyl isothiocyanate and an isothiocyanate. — ChEBI
- IUPAC name
- 3-isothiocyanatoprop-1-ene
- Molecular formula
- C4H5NS
- Molecular weight
- 99.16 g/mol
- Exact mass
- 99.01427034 Da
- XLogP3
- 2.4
- Topological polar surface area
- 44.5 Ų
- Hydrogen-bond donors
- 0
- Hydrogen-bond acceptors
- 2
- Covalent units
- 1
- Defined stereocentres
- 0
Also known as
16 more reported names
External database identifiers
- ChEBI:CHEBI:73224
- ChEMBL:CHEMBL233248
- EPA DTXSID:DTXSID3020047
- PubMed:37375837
- PubMed:37318315
- PubMed:36693442
- PubMed:34635025
- PubMed:31944254
- PubMed:30927557
- PubMed:30738091
- PubMed:30636360
- PubMed:29111112
- PubMed:29054683
- PubMed:28483571
- PubMed:27738742
Retrieved from NIH PubChem on 2026-08-31 by checksum-valid CAS matching. Chemical properties do not replace the regulatory decision on this page.