ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3187351
CHEMBL3187351
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H12S2

Additional synonyms for CHEMBL3187351 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCSSCC=C
Standard InChI InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3
Standard InChI Key FCSSPCOFDUKHPV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3187351

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
148.3 148.038 2.96 5 0 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 0 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.89 3.89 0 8 0.33

Structural Alerts

There are 14 structural alerts for CHEMBL3187351. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FCSSPCOFDUKHPV-UHFFFAOYSA-N
PubChem SID: 144209810

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3187351



ACToR 2179-59-1
eMolecules 3718083
EPA CompTox Dashboard DTXSID8024448
FDA SRS 0167D73R1T
Human Metabolome Database HMDB0033912
IBM Patent System 4C116E487F03A89F3E5CEF55D8D9C944
MolPort MolPort-005-940-397
Nikkaji J34.822H
PubChem 16591
PubChem: Drugs of the Future 12015836
PubChem: Thomson Pharma 14772266
SureChEMBL SCHEMBL1300739
ZINC ZINC000002038819

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