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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL79451
CHEMBL79451
Compound Name THIOXANTHENE
ChEMBL Synonyms 9H-Thioxanthene
Max Phase 0
Trade Names
Molecular Formula C13H10S

Additional synonyms for CHEMBL79451 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1c2ccccc2Sc3ccccc13
Standard InChI InChI=1S/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h ...
Download InChI
Standard InChI Key PQJUJGAVDBINPI-UHFFFAOYSA-N

Structural Alerts

There are no structural alerts for CHEMBL79451

Alternate Forms of Compound in ChEMBL


CHEMBL79451

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
198.3 198.0503 4.09 0 25.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 0 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.06 5.06 2 14 0.63

Compound Cross References

ChemSpider ChemSpider:PQJUJGAVDBINPI-UHFFFAOYSA-N
Wikipedia Thioxanthene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL79451



ACToR 261-31-4
ChEBI 51055
eMolecules 974988
EPA CompTox Dashboard DTXSID20180732
FDA SRS 1J3P67894A
IBM Patent System 265953575A4A03790E12113E2A36CA0E
Mcule MCULE-3624269964
Nikkaji J5.444E
NMRShiftDB 10016200
PubChem 67495
PubChem: Thomson Pharma 14748663
SureChEMBL SCHEMBL8717
ZINC ZINC01847607

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/PQJUJGAVDBINPI-UHFFFAOYSA-N spacer
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