Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014833

Phytochemical name: Sulforaphene

Synonymous chemical names:
raphanin, sulphoraphene, sulforaphene

External chemical identifiers:
CID:CID_6433206, ChEMBL:CHEMBL49659, SureChEMBL:SCHEMBL2937706, MolPort-006-822-573

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Chemical structure information

SMILES:
CS(=O)/C=C/CCN=C=S

InChI:
InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+

InChIKey:
QKGJFQMGPDVOQE-HWKANZROSA-N

DeepSMILES:
CS=O)/C=C/CCN=C=S

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

Link to spectral information:
MSBNK-RIKEN-PR100425, MSBNK-RIKEN-PR100982, MSBNK-RIKEN-PR101040, MSBNK-RIKEN_ReSpect-PS106901, MSBNK-RIKEN_ReSpect-PS106902

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Sulfoxides

NP Classifier Biosynthetic pathway: Fatty acids

NP-Likeness score: 2.009

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Chemical structure download