Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004875

Phytochemical name: Sulforaphane

Synonymous chemical names:
Sulforaphan, sulforaphan, sulforaphane

External chemical identifiers:
CID:CID_5350, ChEMBL:CHEMBL48802, ChEBI:CHEBI:47807, FDASRS:41684WL1GL, SureChEMBL:SCHEMBL105202, MolPort-003-850-350

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Chemical structure information

SMILES:
S=C=NCCCCS(=O)C

InChI:
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3

InChIKey:
SUVMJBTUFCVSAD-UHFFFAOYSA-N

DeepSMILES:
S=C=NCCCCS=O)C

Functional groups:
CN=C=S, CS(C)=O

Link to spectral information:
MSBNK-RIKEN-PR100442

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Sulfoxides

NP-Likeness score: 1.013

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Chemical structure download