7-azabicyclo[4.2.0]octa-1,3,5-triene-8-thione

C7H5NS — CID 54163688

IUPAC7-azabicyclo[4.2.0]octa-1,3,5-triene-8-thione
SMILESS=C1Nc2ccccc21
InChIInChI=1S/C7H5NS/c9-7-5-3-1-2-4-6(5)8-7/h1-4H,(H,8,9)
InChIKeyOQEHPFYRSNGBTQ-UHFFFAOYSA-N
MW135.19 g/mol
LogP1.79
Rot. Bonds

About 7-azabicyclo[4.2.0]octa-1,3,5-triene-8-thione

7-azabicyclo[4.2.0]octa-1,3,5-triene-8-thione (PubChem CID 54163688) has the molecular formula C7H5NS and a molecular weight of 135.19 g/mol. Its IUPAC name is 7-azabicyclo[4.2.0]octa-1,3,5-triene-8-thione.

Molecular Properties

Compound Name7-azabicyclo[4.2.0]octa-1,3,5-triene-8-thione
PubChem CID54163688
Molecular FormulaC7H5NS
Molecular Weight135.19 g/mol
Exact Mass135.01
IUPAC Name7-azabicyclo[4.2.0]octa-1,3,5-triene-8-thione
SMILESS=C1Nc2ccccc21
InChIInChI=1S/C7H5NS/c9-7-5-3-1-2-4-6(5)8-7/h1-4H,(H,8,9)
InChIKeyOQEHPFYRSNGBTQ-UHFFFAOYSA-N
XLogP1.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-azabicyclo[4.2.0]octa-1,3,5-triene-8-thione?
The IUPAC name of 7-azabicyclo[4.2.0]octa-1,3,5-triene-8-thione (CID 54163688) is 7-azabicyclo[4.2.0]octa-1,3,5-triene-8-thione.
What is the SMILES notation for 7-azabicyclo[4.2.0]octa-1,3,5-triene-8-thione?
The canonical SMILES for 7-azabicyclo[4.2.0]octa-1,3,5-triene-8-thione is S=C1Nc2ccccc21.
What is the InChIKey of 7-azabicyclo[4.2.0]octa-1,3,5-triene-8-thione?
The InChIKey is OQEHPFYRSNGBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS/c9-7-5-3-1-2-4-6(5)8-7/h1-4H,(H,8,9).
What are the key properties of 7-azabicyclo[4.2.0]octa-1,3,5-triene-8-thione?
7-azabicyclo[4.2.0]octa-1,3,5-triene-8-thione has a molecular weight of 135.19 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azabicyclo[4.2.0]octa-1,3,5-triene-8-thione is sourced from PubChem (CID 54163688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).