1λ4-thia-4-azabicyclo[5.3.0]deca-1,3,5,7,9-pentaene

C₈H₇NS — CID 91342791

About 1λ4-thia-4-azabicyclo[5.3.0]deca-1,3,5,7,9-pentaene

1λ4-thia-4-azabicyclo[5.3.0]deca-1,3,5,7,9-pentaene (PubChem CID 91342791) has the molecular formula C₈H₇NS and a molecular weight of 149.22 g/mol. Its IUPAC name is 1λ4-thia-4-azabicyclo[5.3.0]deca-1,3,5,7,9-pentaene.

Molecular Properties

• Compound Name: 1λ4-thia-4-azabicyclo[5.3.0]deca-1,3,5,7,9-pentaene
• PubChem CID: 91342791
• Molecular Formula: C₈H₇NS
• Molecular Weight: 149.22 g/mol
• Exact Mass: 149.03
• IUPAC Name: 1λ4-thia-4-azabicyclo[5.3.0]deca-1,3,5,7,9-pentaene
• SMILES: C1=CS2=CC=NC=CC2=C1
• InChI: InChI=1S/C8H7NS/c1-2-8-3-4-9-5-7-10(8)6-1/h1-7H
• InChIKey: FLFWCWWGEVLNEB-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	149.22
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1λ4-thia-4-azabicyclo[5.3.0]deca-1,3,5,7,9-pentaene?

The IUPAC name of 1λ4-thia-4-azabicyclo[5.3.0]deca-1,3,5,7,9-pentaene (CID 91342791) is 1λ4-thia-4-azabicyclo[5.3.0]deca-1,3,5,7,9-pentaene.

What is the SMILES notation for 1λ4-thia-4-azabicyclo[5.3.0]deca-1,3,5,7,9-pentaene?

The canonical SMILES for 1λ4-thia-4-azabicyclo[5.3.0]deca-1,3,5,7,9-pentaene is C1=CS2=CC=NC=CC2=C1.

What is the InChIKey of 1λ4-thia-4-azabicyclo[5.3.0]deca-1,3,5,7,9-pentaene?

The InChIKey is FLFWCWWGEVLNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c1-2-8-3-4-9-5-7-10(8)6-1/h1-7H.

What are the key properties of 1λ4-thia-4-azabicyclo[5.3.0]deca-1,3,5,7,9-pentaene?

1λ4-thia-4-azabicyclo[5.3.0]deca-1,3,5,7,9-pentaene has a molecular weight of 149.22 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1λ4-thia-4-azabicyclo[5.3.0]deca-1,3,5,7,9-pentaene is sourced from PubChem (CID 91342791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91342791 — identifiers, structure, computed properties (public domain)

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