2-[(4-methylsulfanylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C15H17NOS — CID 2732908

IUPAC2-[(4-methylsulfanylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCSc1ccc(C=C2C(=O)C3CCN2CC3)cc1
InChIInChI=1S/C15H17NOS/c1-18-13-4-2-11(3-5-13)10-14-15(17)12-6-8-16(14)9-7-12/h2-5,10,12H,6-9H2,1H3
InChIKeyCJNVLMXWSDCCHR-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.04
Rot. Bonds2

About 2-[(4-methylsulfanylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

2-[(4-methylsulfanylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 2732908) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID2732908
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name2-[(4-methylsulfanylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCSc1ccc(C=C2C(=O)C3CCN2CC3)cc1
InChIInChI=1S/C15H17NOS/c1-18-13-4-2-11(3-5-13)10-14-15(17)12-6-8-16(14)9-7-12/h2-5,10,12H,6-9H2,1H3
InChIKeyCJNVLMXWSDCCHR-UHFFFAOYSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-[(4-methylsulfanylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 2732908) is 2-[(4-methylsulfanylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is CSc1ccc(C=C2C(=O)C3CCN2CC3)cc1.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is CJNVLMXWSDCCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-18-13-4-2-11(3-5-13)10-14-15(17)12-6-8-16(14)9-7-12/h2-5,10,12H,6-9H2,1H3.
What are the key properties of 2-[(4-methylsulfanylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
2-[(4-methylsulfanylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 259.37 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 2732908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).