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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL338259
CHEMBL338259
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H21NO2S

Additional synonyms for CHEMBL338259 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(SC(C)C)c(OC)cc1CCN
Standard InChI InChI=1S/C13H21NO2S/c1-9(2)17-13-8-11(15-3)10(5-6-14)7-12(13 ...
Download InChI
Standard InChI Key HDYZSVKZKDPLDT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL338259

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
255.4 255.1293 2.49 6 69.78 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.53 2.8 .72 1 17 0.79

Structural Alerts

There are no structural alerts for CHEMBL338259

Compound Cross References

ChemSpider ChemSpider:HDYZSVKZKDPLDT-UHFFFAOYSA-N
Wikipedia 2C-T-4

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL338259



FDA SRS 558WSD71D4
IBM Patent System 55A243FA9709D00B979BCE5A7DB570EF
Nikkaji J1.492.239C
PubChem 44350070
SureChEMBL SCHEMBL1049451
ZINC ZINC000027302895

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