8-sulfanylidenebicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C9H7NOS — CID 150929243

IUPAC8-sulfanylidenebicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESNC(=O)C1C(=S)c2ccccc21
InChIInChI=1S/C9H7NOS/c10-9(11)7-5-3-1-2-4-6(5)8(7)12/h1-4,7H,(H2,10,11)
InChIKeyLFQZEEDYILPNTG-UHFFFAOYSA-N
MW177.23 g/mol
LogP0.99
Rot. Bonds1

About 8-sulfanylidenebicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

8-sulfanylidenebicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 150929243) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 8-sulfanylidenebicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound Name8-sulfanylidenebicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID150929243
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name8-sulfanylidenebicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESNC(=O)C1C(=S)c2ccccc21
InChIInChI=1S/C9H7NOS/c10-9(11)7-5-3-1-2-4-6(5)8(7)12/h1-4,7H,(H2,10,11)
InChIKeyLFQZEEDYILPNTG-UHFFFAOYSA-N
XLogP0.99
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-sulfanylidenebicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of 8-sulfanylidenebicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 150929243) is 8-sulfanylidenebicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for 8-sulfanylidenebicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for 8-sulfanylidenebicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is NC(=O)C1C(=S)c2ccccc21.
What is the InChIKey of 8-sulfanylidenebicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is LFQZEEDYILPNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c10-9(11)7-5-3-1-2-4-6(5)8(7)12/h1-4,7H,(H2,10,11).
What are the key properties of 8-sulfanylidenebicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
8-sulfanylidenebicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 177.23 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-sulfanylidenebicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 150929243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).