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

C15H17N3OS — CID 2833680

IUPAC2-oxo-4-prop-2-enylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESC=CCSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1
InChIInChI=1S/C15H17N3OS/c1-2-8-20-14-12(10-17)15(6-4-3-5-7-15)11(9-16)13(19)18-14/h2,11H,1,3-8H2,(H,18,19)
InChIKeyLZRLOWGNHYRGTI-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.86
Rot. Bonds3

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

2-oxo-4-prop-2-enylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (PubChem CID 2833680) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-oxo-4-prop-2-enylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-oxo-4-prop-2-enylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
PubChem CID2833680
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-oxo-4-prop-2-enylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESC=CCSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1
InChIInChI=1S/C15H17N3OS/c1-2-8-20-14-12(10-17)15(6-4-3-5-7-15)11(9-16)13(19)18-14/h2,11H,1,3-8H2,(H,18,19)
InChIKeyLZRLOWGNHYRGTI-UHFFFAOYSA-N
XLogP2.86
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-prop-2-enylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The IUPAC name of 2-oxo-4-prop-2-enylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (CID 2833680) is 2-oxo-4-prop-2-enylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-oxo-4-prop-2-enylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-oxo-4-prop-2-enylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is C=CCSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1.
What is the InChIKey of 2-oxo-4-prop-2-enylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The InChIKey is LZRLOWGNHYRGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-2-8-20-14-12(10-17)15(6-4-3-5-7-15)11(9-16)13(19)18-14/h2,11H,1,3-8H2,(H,18,19).
What are the key properties of 2-oxo-4-prop-2-enylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
2-oxo-4-prop-2-enylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile has a molecular weight of 287.39 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-prop-2-enylsulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is sourced from PubChem (CID 2833680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).