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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 Diethyl Sulfide | Ethylsulfanyl-Ethane
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

Structural Alerts

There are no structural alerts for CHEMBL117181

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

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
ChEBI 27710
eMolecules 478118
FDA SRS 9191Y76OTC
Human Metabolome Database HMDB31666
KEGG Ligand C02272
Mcule MCULE-6480710239
Nikkaji J2.577A
NMRShiftDB 10016669
PubChem 9609
PubChem: Thomson Pharma 15194213
SureChEMBL SCHEMBL1327
ZINC ZINC01529401

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