Summary

IMPPAT Phytochemical identifier: IMPHY009843

Phytochemical name: Piperonyl sulfoxide

Synonymous chemical names:
sulphoxide

External chemical identifiers:
CID:8442, ChEMBL:CHEMBL3184866, ChEBI:82267, FDASRS:WOR3CS513R, SureChEMBL:SCHEMBL2716

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Chemical structure information

SMILES:
CCCCCCCCS(=O)C(Cc1ccc2c(c1)OCO2)C

InChI:
InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3

InChIKey:
ATTZFSUZZUNHBP-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCS=O)CCcccccc6)OCO5)))))))))C

Functional groups:
CS(C)=O, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
C1CCC2OCOC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP-Likeness score: 0.219

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Chemical structure download