allyl isothiocyanate   Click here for help

GtoPdb Ligand ID: 2420

Compound class: Synthetic organic
Comment: Allyl isothiocyanate is a spicy component of wasabi. It acts as a transient receptor potential (TRP) cation channel activator.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 44.45
Molecular weight 99.01
XLogP 1.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CCN=C=S
Isomeric SMILES C=CCN=C=S
InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
InChI Key ZOJBYZNEUISWFT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-isothiocyanatoprop-1-ene
Database Links Click here for help
BindingDB Ligand 50203072
BitterDB Ligand 108
CAS Registry No. 57-06-7 (source: NCI)
ChEBI CHEBI:73224
ChEMBL Ligand CHEMBL233248
GtoPdb PubChem SID 135649919
PubChem CID 5971
Search Google for chemical match using the InChIKey ZOJBYZNEUISWFT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZOJBYZNEUISWFT
Search UniChem for chemical match using the InChIKey ZOJBYZNEUISWFT-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZOJBYZNEUISWFT
Wikipedia Allyl_isothiocyanate