Molecular Identity
Phenethyl Isothiocyanate
2-isothiocyanatoethylbenzene
PubChem CID: 16741
Phenethyl isothiocyanate is an isothiocyanate having a phenethyl group attached to the nitrogen. It is a naturally occurring compound found in some cruciferous vegetables (e.g. watercress) and is known to possess anticancer properties. It has a role as a metabolite, an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor and an antineoplastic agent.
2D Structure
Properties
C9H9NS
Molecular Formula
163.24
Molecular Weight
g/mol
163.0456
Exact Mass
Da
3.5
XLogP
Drug-like (Lipinski: < 5)
44.5
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
2
H-Bond Acceptors
144
Complexity
SMILES
Canonical SMILES
SMILES: C1=CC=C(C=C1)CCN=C=SIsomeric SMILES
SMILES: C1=CC=C(C=C1)CCN=C=SSynonyms(20)
Phenethyl isothiocyanate2-Phenylethyl isothiocyanate2257-09-2Phenylethyl isothiocyanate(2-Isothiocyanatoethyl)benzene2-isothiocyanatoethylbenzeneBenzene, (2-isothiocyanatoethyl)-PEITCPhenylaethylsenfoelPHENETHYLISOTHIOCYANATEbeta-Phenylethyl isothiocyanateISOTHIOCYANIC ACID, PHENETHYL ESTERDTXSID50211206U7TFK75KVCHEBI:351346
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Phenethyl Isothiocyanate
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