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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL488176
CHEMBL488176
Compound Name THIANTHRENE
ChEMBL Synonyms Thianthrene
Max Phase 0
Trade Names
Molecular Formula C12H8S2

Additional synonyms for CHEMBL488176 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES S1c2ccccc2Sc3ccccc13
Standard InChI InChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h ...
Download InChI
Standard InChI Key GVIJJXMXTUZIOD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL488176

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
216.3 216.0067 4.3 0 0 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 0 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.67 4.67 2 14 0.55

Structural Alerts

There are no structural alerts for CHEMBL488176

Compound Cross References

ChemSpider ChemSpider:GVIJJXMXTUZIOD-UHFFFAOYSA-N
Wikipedia Thianthrene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL488176



ACToR 92-85-3
Brenda 125636
ChEBI 64511
eMolecules 479585
EPA CompTox Dashboard DTXSID6059071
FDA SRS 4139V9M46H
IBM Patent System B59418A1B984AF201E66FE517A56F492 097B0FB33FDAA32886A7F7CE2F06A281
Mcule MCULE-8183860872
MolPort MolPort-000-882-515
Nikkaji J4.662K
NMRShiftDB 20123952
PubChem 7109
PubChem: Thomson Pharma 15121334
SureChEMBL SCHEMBL7786
ZINC ZINC000000388139

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