9-methylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile

C12H13N3OS — CID 2833671

IUPAC9-methylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
SMILESCSC1=C(C#N)C2(CCCC2)C(C#N)C(=O)N1
InChIInChI=1S/C12H13N3OS/c1-17-11-9(7-14)12(4-2-3-5-12)8(6-13)10(16)15-11/h8H,2-5H2,1H3,(H,15,16)
InChIKeyPEFMFFVAOIIJPF-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.91
Rot. Bonds1

About 9-methylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile

9-methylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile (PubChem CID 2833671) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 9-methylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile.

Molecular Properties

Compound Name9-methylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
PubChem CID2833671
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name9-methylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
SMILESCSC1=C(C#N)C2(CCCC2)C(C#N)C(=O)N1
InChIInChI=1S/C12H13N3OS/c1-17-11-9(7-14)12(4-2-3-5-12)8(6-13)10(16)15-11/h8H,2-5H2,1H3,(H,15,16)
InChIKeyPEFMFFVAOIIJPF-UHFFFAOYSA-N
XLogP1.91
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The IUPAC name of 9-methylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile (CID 2833671) is 9-methylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile.
What is the SMILES notation for 9-methylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The canonical SMILES for 9-methylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile is CSC1=C(C#N)C2(CCCC2)C(C#N)C(=O)N1.
What is the InChIKey of 9-methylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The InChIKey is PEFMFFVAOIIJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-17-11-9(7-14)12(4-2-3-5-12)8(6-13)10(16)15-11/h8H,2-5H2,1H3,(H,15,16).
What are the key properties of 9-methylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
9-methylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile has a molecular weight of 247.32 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile is sourced from PubChem (CID 2833671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).