4-(4-sulfanylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C16H15NO2S — CID 72664377

IUPAC4-(4-sulfanylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(S)cc1
InChIInChI=1S/C16H15NO2S/c18-15-13-9-1-2-10(4-3-9)14(13)16(19)17(15)11-5-7-12(20)8-6-11/h1-2,5-10,13-14,20H,3-4H2
InChIKeyIBIAKHLCUNGCGL-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.68
Rot. Bonds1

About 4-(4-sulfanylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-(4-sulfanylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 72664377) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-(4-sulfanylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(4-sulfanylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID72664377
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name4-(4-sulfanylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(S)cc1
InChIInChI=1S/C16H15NO2S/c18-15-13-9-1-2-10(4-3-9)14(13)16(19)17(15)11-5-7-12(20)8-6-11/h1-2,5-10,13-14,20H,3-4H2
InChIKeyIBIAKHLCUNGCGL-UHFFFAOYSA-N
XLogP2.68
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-sulfanylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-(4-sulfanylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 72664377) is 4-(4-sulfanylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-(4-sulfanylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-(4-sulfanylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(S)cc1.
What is the InChIKey of 4-(4-sulfanylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is IBIAKHLCUNGCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c18-15-13-9-1-2-10(4-3-9)14(13)16(19)17(15)11-5-7-12(20)8-6-11/h1-2,5-10,13-14,20H,3-4H2.
What are the key properties of 4-(4-sulfanylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-(4-sulfanylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 285.37 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfanylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 72664377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).