4-(2-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C16H17NO2S — CID 3481091

IUPAC4-(2-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCSc1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C16H17NO2S/c1-20-12-5-3-2-4-11(12)17-15(18)13-9-6-7-10(8-9)14(13)16(17)19/h2-5,9-10,13-14H,6-8H2,1H3
InChIKeyXWWBGDGACMLOGM-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.94
Rot. Bonds2

About 4-(2-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-(2-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 3481091) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-(2-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-(2-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID3481091
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name4-(2-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCSc1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C16H17NO2S/c1-20-12-5-3-2-4-11(12)17-15(18)13-9-6-7-10(8-9)14(13)16(17)19/h2-5,9-10,13-14H,6-8H2,1H3
InChIKeyXWWBGDGACMLOGM-UHFFFAOYSA-N
XLogP2.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-(2-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 3481091) is 4-(2-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-(2-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-(2-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CSc1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O.
What is the InChIKey of 4-(2-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is XWWBGDGACMLOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-20-12-5-3-2-4-11(12)17-15(18)13-9-6-7-10(8-9)14(13)16(17)19/h2-5,9-10,13-14H,6-8H2,1H3.
What are the key properties of 4-(2-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-(2-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 287.38 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 3481091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).