4-azatricyclo[3.3.2.02,8]deca-6,9-diene-3-thione

C9H9NS — CID 90482043

IUPAC4-azatricyclo[3.3.2.02,8]deca-6,9-diene-3-thione
SMILESS=C1NC2C=CC3C(C=C2)C13
InChIInChI=1S/C9H9NS/c11-9-8-6-3-1-5(10-9)2-4-7(6)8/h1-8H,(H,10,11)
InChIKeyLCPJWAXSTMXSAZ-UHFFFAOYSA-N
MW163.25 g/mol
LogP1.27
Rot. Bonds

About 4-azatricyclo[3.3.2.02,8]deca-6,9-diene-3-thione

4-azatricyclo[3.3.2.02,8]deca-6,9-diene-3-thione (PubChem CID 90482043) has the molecular formula C9H9NS and a molecular weight of 163.25 g/mol. Its IUPAC name is 4-azatricyclo[3.3.2.02,8]deca-6,9-diene-3-thione.

Molecular Properties

Compound Name4-azatricyclo[3.3.2.02,8]deca-6,9-diene-3-thione
PubChem CID90482043
Molecular FormulaC9H9NS
Molecular Weight163.25 g/mol
Exact Mass163.05
IUPAC Name4-azatricyclo[3.3.2.02,8]deca-6,9-diene-3-thione
SMILESS=C1NC2C=CC3C(C=C2)C13
InChIInChI=1S/C9H9NS/c11-9-8-6-3-1-5(10-9)2-4-7(6)8/h1-8H,(H,10,11)
InChIKeyLCPJWAXSTMXSAZ-UHFFFAOYSA-N
XLogP1.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-azatricyclo[3.3.2.02,8]deca-6,9-diene-3-thione?
The IUPAC name of 4-azatricyclo[3.3.2.02,8]deca-6,9-diene-3-thione (CID 90482043) is 4-azatricyclo[3.3.2.02,8]deca-6,9-diene-3-thione.
What is the SMILES notation for 4-azatricyclo[3.3.2.02,8]deca-6,9-diene-3-thione?
The canonical SMILES for 4-azatricyclo[3.3.2.02,8]deca-6,9-diene-3-thione is S=C1NC2C=CC3C(C=C2)C13.
What is the InChIKey of 4-azatricyclo[3.3.2.02,8]deca-6,9-diene-3-thione?
The InChIKey is LCPJWAXSTMXSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c11-9-8-6-3-1-5(10-9)2-4-7(6)8/h1-8H,(H,10,11).
What are the key properties of 4-azatricyclo[3.3.2.02,8]deca-6,9-diene-3-thione?
4-azatricyclo[3.3.2.02,8]deca-6,9-diene-3-thione has a molecular weight of 163.25 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azatricyclo[3.3.2.02,8]deca-6,9-diene-3-thione is sourced from PubChem (CID 90482043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).