Molecular Identity
Sulforaphane
1-isothiocyanato-4-methylsulfinylbutane
PubChem CID: 5350
Sulforaphane is an isothiocyanate having a 4-(methylsulfinyl)butyl group attached to the nitrogen. It has a role as an antioxidant, an antineoplastic agent, an EC 3.5.1.98 (histone deacetylase) inhibitor and a plant metabolite. It is a sulfoxide and an isothiocyanate.
2D Structure
Properties
C6H11NOS2
Molecular Formula
177.30
Molecular Weight
g/mol
177.0282
Exact Mass
Da
1.4
XLogP
Drug-like (Lipinski: < 5)
80.7
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
4
H-Bond Acceptors
152
Complexity
SMILES
Canonical SMILES
SMILES: CS(=O)CCCCN=C=SIsomeric SMILES
SMILES: CS(=O)CCCCN=C=SSynonyms(20)
sulforaphane4478-93-71-Isothiocyanato-4-(methylsulfinyl)butaneSulforafanSulphoraphane1-isothiocyanato-4-methylsulfinylbutaneButane, 1-isothiocyanato-4-(methylsulfinyl)-DTXSID8036732CHEBI:4780741684WL1GL1-isothiocyanato-4-methylsulfinyl-butaneSulfaforaphane(+-)-sulforaphane1-isothiocyanato-4-methylsulphinylbutaneRefChem:889698
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Sulforaphane
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