sulforaphane   

GtoPdb Ligand ID: 6569

Comment: Found in cruciferous vegetables such as brocolli. It has potential chemopreventive [1], anti-cancer [4] and neuroprotective actions [3]. It may act as a quinone reductase inducer [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 80.73
Molecular weight 177.03
XLogP 1.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES S=C=NCCCCS(=O)C
Isomeric SMILES S=C=NCCCCS(=O)C
InChI InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
InChI Key SUVMJBTUFCVSAD-UHFFFAOYSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
1-isothiocyanato-4-methylsulfinylbutane
Database Links
CAS Registry No. 4478-93-7 (source: Scifinder)
ChEBI CHEBI:47807
GtoPdb PubChem SID 178103183
PubChem CID 5350
Search Google for chemical match using the InChIKey SUVMJBTUFCVSAD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SUVMJBTUFCVSAD
Search UniChem for chemical match using the InChIKey SUVMJBTUFCVSAD-UHFFFAOYSA-N
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Wikipedia Sulforaphane