Summary

IMPPAT Phytochemical identifier: IMPHY016614

Phytochemical name: Benzyl trisulfide

Synonymous chemical names:
dibenzyl trisulfide

External chemical identifiers:
CID:122842, ChEMBL:CHEMBL378770, ZINC:ZINC000001658271, SureChEMBL:SCHEMBL2803113, MolPort-003-928-843

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Chemical structure information

SMILES:
S(Cc1ccccc1)SSCc1ccccc1

InChI:
InChI=1S/C14H14S3/c1-3-7-13(8-4-1)11-15-17-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChIKey:
UXDMWYANCHMSJX-UHFFFAOYSA-N

DeepSMILES:
SCcccccc6)))))))SSCcccccc6

Functional groups:
CSSSC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CSSSCc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CSSSCC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCCCCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.125

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Chemical structure download