2-(3-sulfanylphenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one

C15H18N2O2S — CID 24999744

IUPAC2-(3-sulfanylphenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one
SMILESO=C1CC2(CN3CCC2CC3)ON1c1cccc(S)c1
InChIInChI=1S/C15H18N2O2S/c18-14-9-15(10-16-6-4-11(15)5-7-16)19-17(14)12-2-1-3-13(20)8-12/h1-3,8,11,20H,4-7,9-10H2
InChIKeyJCOCCOKJSGLFCW-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.11
Rot. Bonds1

About 2-(3-sulfanylphenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one

2-(3-sulfanylphenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one (PubChem CID 24999744) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-(3-sulfanylphenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one.

Molecular Properties

Compound Name2-(3-sulfanylphenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one
PubChem CID24999744
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-(3-sulfanylphenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one
SMILESO=C1CC2(CN3CCC2CC3)ON1c1cccc(S)c1
InChIInChI=1S/C15H18N2O2S/c18-14-9-15(10-16-6-4-11(15)5-7-16)19-17(14)12-2-1-3-13(20)8-12/h1-3,8,11,20H,4-7,9-10H2
InChIKeyJCOCCOKJSGLFCW-UHFFFAOYSA-N
XLogP2.11
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Phenylspiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one
CID 24999434
2-(4-Chlorophenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one
CID 24999436

Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfanylphenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one?
The IUPAC name of 2-(3-sulfanylphenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one (CID 24999744) is 2-(3-sulfanylphenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one.
What is the SMILES notation for 2-(3-sulfanylphenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one?
The canonical SMILES for 2-(3-sulfanylphenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one is O=C1CC2(CN3CCC2CC3)ON1c1cccc(S)c1.
What is the InChIKey of 2-(3-sulfanylphenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one?
The InChIKey is JCOCCOKJSGLFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c18-14-9-15(10-16-6-4-11(15)5-7-16)19-17(14)12-2-1-3-13(20)8-12/h1-3,8,11,20H,4-7,9-10H2.
What are the key properties of 2-(3-sulfanylphenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one?
2-(3-sulfanylphenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one has a molecular weight of 290.39 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfanylphenyl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one is sourced from PubChem (CID 24999744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).