Summary

IMPPAT Phytochemical identifier: IMPHY013939

Phytochemical name: Xanthene-9-thione

Synonymous chemical names:
xanthione

External chemical identifiers:
CID:300362, ChEMBL:CHEMBL502408, ZINC:ZINC000004077508, SureChEMBL:SCHEMBL195537, MolPort-002-909-198

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Chemical structure information

SMILES:
S=c1c2ccccc2oc2c1cccc2

InChI:
InChI=1S/C13H8OS/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H

InChIKey:
VKLOKHJKPPJQMM-UHFFFAOYSA-N

DeepSMILES:
S=ccccccc6occ%10cccc6

Functional groups:
c=S, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
S=c1c2ccccc2oc2ccccc12

Scaffold Graph/Node level:
SC1C2CCCCC2OC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 0.016

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Chemical structure download