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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Related Compounds

4-Oxo-2-(prop-2-en-1-ylsulfanyl)-3-azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile
CID 2833680
2-(Ethylsulfanyl)-4-oxo-3-azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile
CID 2833681
4-Oxo-2-sulfanyl-3-azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile
CID 2833676
4,4-Dimethyl-2-oxo-6-(pentylthio)-1,2,3,4-tetrahydropyridine-3,5-dicarbonitrile
CID 606107
2-[(1,5-Dicyano-9-methyl-4-oxo-3-azaspiro[5.5]undec-1-en-2-yl)sulfanyl]acetamide
CID 2881794
4,4-Dimethyl-6-[(2-methylprop-2-en-1-yl)sulfanyl]-2-oxo-1,2,3,4-tetrahydropyridine-3,5-dicarbonitrile
CID 4686776
7-(Methylthio)-9-oxo-8-azaspiro[4.5]dec-6-ene-6,10-dicarbonitrile
CID 2833671
2-[(1,5-Dicyano-4-oxo-3-azaspiro[5.5]undec-1-en-2-yl)sulfanyl]acetamide
CID 2833684
4-Amino-5-cyano-2-(methylthio)-3-azaspiro[5.5]undeca-2,4-diene-1-carboxamide
CID 2906384
7-(Hexylsulfanyl)-9-oxo-8-azaspiro[4.5]dec-6-ene-6,10-dicarbonitrile
CID 3113889
2-(Hexylthio)-9-methyl-4-oxo-3-azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile
CID 3120783
2-((2-Methylallyl)thio)-4-oxo-3-azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile
CID 3130939

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).