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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL117181
CHEMBL117181
Compound Name DIETHYL SULFIDE
ChEMBL Synonyms Ethylsulfanyl-Ethane | Diethyl Sulfide
Max Phase 0
Trade Names
Molecular Formula C4H10S

Additional synonyms for CHEMBL117181 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCSCC
Standard InChI InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3
Standard InChI Key LJSQFQKUNVCTIA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL117181

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
90.2 90.0503 1.49 2 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
- - 2 2 0 5 0.5

Structural Alerts

There are no structural alerts for CHEMBL117181

Compound Cross References

ChemSpider ChemSpider:LJSQFQKUNVCTIA-UHFFFAOYSA-N
PubChem SID: 144208125
Wikipedia Diethyl_sulfide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL117181



ACToR 352-93-2
Brenda 44044
ChEBI 27710
eMolecules 478118
EPA CompTox Dashboard DTXSID5027146
FDA SRS 9191Y76OTC
Human Metabolome Database HMDB0031666
KEGG Ligand C02272
Mcule MCULE-6480710239
MolPort MolPort-003-925-822
Nikkaji J2.577A
NMRShiftDB 10016669
PubChem 9609
PubChem: Thomson Pharma 15194213
SureChEMBL SCHEMBL1327
ZINC ZINC000001529401

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