2-oxo-4-propylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

C15H19N3OS — CID 534510

IUPAC2-oxo-4-propylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESCCCSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1
InChIInChI=1S/C15H19N3OS/c1-2-8-20-14-12(10-17)15(6-4-3-5-7-15)11(9-16)13(19)18-14/h11H,2-8H2,1H3,(H,18,19)
InChIKeyABNQOSOLNPDKTK-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.08
Rot. Bonds3

About 2-oxo-4-propylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

2-oxo-4-propylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (PubChem CID 534510) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-oxo-4-propylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-oxo-4-propylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
PubChem CID534510
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-oxo-4-propylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESCCCSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1
InChIInChI=1S/C15H19N3OS/c1-2-8-20-14-12(10-17)15(6-4-3-5-7-15)11(9-16)13(19)18-14/h11H,2-8H2,1H3,(H,18,19)
InChIKeyABNQOSOLNPDKTK-UHFFFAOYSA-N
XLogP3.08
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-propylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The IUPAC name of 2-oxo-4-propylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (CID 534510) is 2-oxo-4-propylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-oxo-4-propylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-oxo-4-propylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is CCCSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1.
What is the InChIKey of 2-oxo-4-propylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The InChIKey is ABNQOSOLNPDKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-2-8-20-14-12(10-17)15(6-4-3-5-7-15)11(9-16)13(19)18-14/h11H,2-8H2,1H3,(H,18,19).
What are the key properties of 2-oxo-4-propylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
2-oxo-4-propylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile has a molecular weight of 289.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-propylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is sourced from PubChem (CID 534510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).