allyl isothiocyanate

CHEBI:73224 ·resolve ·ANTIMICROBIAL_UNSPECIFIED ·EXACT SEEDED

An isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152°C, it is responsible for the pungent taste of mustard, horseradish, and wasabi. — ChEBI

Machine-generated and unreviewed. Identity, structure and cross-references come straight from ChEBI's and CARD's own data; no curator has signed off on this record yet.

Classification

Strictly broader compounds or drug classes this molecule belongs to.

CHEBI:52221 CHEBI:52221

Chemical structure

Computed structure properties
Molecular formula	C4H5NS
Charge	0
Average mass	99.158 Da
Monoisotopic mass	99.01427 Da
Source	ChEBI
InChIKey	ZOJBYZNEUISWFT-UHFFFAOYSA-N

SMILES

C=CCN=C=S

InChI

InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2

Also called

3-isothiocyanatoprop-1-ene (EXACT_SYNONYM)— chebi
2-propenyl isothiocyanate (EXACT_SYNONYM)— chebi
3-isothiocyanato-1-propene (EXACT_SYNONYM)— chebi
AIT (EXACT_SYNONYM)— chebi
AITC (EXACT_SYNONYM)— chebi
Allylsenfoel (EXACT_SYNONYM)— chebi
Senf oel (EXACT_SYNONYM)— chebi
allyl isosulfocyanate (EXACT_SYNONYM)— chebi
allyl mustard oil (EXACT_SYNONYM)— chebi
isothiocyanate d'allyle (EXACT_SYNONYM)— chebi
isothiocyanic acid allyl ester (EXACT_SYNONYM)— chebi
oil of mustard (EXACT_SYNONYM)— chebi
oleum sinapis (EXACT_SYNONYM)— chebi
volatile mustard oil (EXACT_SYNONYM)— chebi
volatile oil of mustard (EXACT_SYNONYM)— chebi

Cross-references

Equivalent identifiers for this same structure in other resources.

cas:57-06-7
hmdb:HMDB0005843
kegg.compound:C19317
kegg.drug:D02818
reaxys:773748
wikipedia.en:Allyl_isothiocyanate

Activity roles

Every antimicrobial role a source asserts for this compound — the unreduced evidence behind its antimicrobial_class.

CHEBI:33281 CHEBI:33281

Source concepts

Every upstream concept that resolved to this record. The merge is the product: this is what shows ChEBI and CARD are describing the same structure.

Upstream concepts merged into this record
Source	Native ID	Label	Minted CURIE	Version
CHEBI	`CHEBI:73224`	allyl isothiocyanate	`antibioticmech:chebi-22e5d8119b`	2026-08-30

Curation history

SEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Seeded from data/raw/ inventories (CHEBI)
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories

Provenance

Seeded by scripts/seed_from_sources.py from the committed inventories in data/raw/. View the record.