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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL127995
CHEMBL127995
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H21NO2S

Additional synonyms for CHEMBL127995 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(SCC2CC2)c(OC)cc1CCN
Standard InChI InChI=1S/C14H21NO2S/c1-16-12-8-14(18-9-10-3-4-10)13(17-2)7-1 ...
Download InChI
Standard InChI Key AHMSSHCYIDBVQB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL127995

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
267.4 267.1293 2.59 7 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 2.84 .75 1 18 0.77

Structural Alerts

There are no structural alerts for CHEMBL127995

Compound Cross References

ChemSpider ChemSpider:AHMSSHCYIDBVQB-UHFFFAOYSA-N
Wikipedia 2C-T-8

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL127995



EPA CompTox Dashboard DTXSID70658375
FDA SRS 50U317Z43G
IBM Patent System 8D3CC2967F1CDE8F6168F6C4A6086B66
Nikkaji J1.017.006K
PubChem 44350055
SureChEMBL SCHEMBL1045478

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