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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL119405
CHEMBL119405
Compound Name BENZENETHIOL
ChEMBL Synonyms Benzenethiol
Max Phase 0
Trade Names
Molecular Formula C6H6S

Additional synonyms for CHEMBL119405 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Sc1ccccc1
Standard InChI InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H
Standard InChI Key RMVRSNDYEFQCLF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL119405

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
110.2 110.019 1.98 0 0 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.61 - 2.33 1.48 1 7 0.48

Structural Alerts

There are 5 structural alerts for CHEMBL119405. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RMVRSNDYEFQCLF-UHFFFAOYSA-N
PubChem SID: 144208775 SID: 144213574
Wikipedia Thiophenol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL119405



ACToR 108-98-5 16528-57-7
Brenda 115320 84013 136746 62880 30941 3234 97004 30342 98183
ChEBI 48498
eMolecules 477143
EPA CompTox Dashboard DTXSID7026811
FDA SRS 7K011JR4T0
Human Metabolome Database HMDB0033746
IBM Patent System E923BC5F6DEC635674FB36A44B702A74
Mcule MCULE-4163310418
MolPort MolPort-000-872-091
Nikkaji J2.874F
NMRShiftDB 20024829
PDBe BT6
PubChem 7969
PubChem: Thomson Pharma 15218789
SureChEMBL SCHEMBL67
ZINC ZINC000001867127

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