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

C13H15N3OS — CID 2833674

IUPAC9-ethylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
SMILESCCSC1=C(C#N)C2(CCCC2)C(C#N)C(=O)N1
InChIInChI=1S/C13H15N3OS/c1-2-18-12-10(8-15)13(5-3-4-6-13)9(7-14)11(17)16-12/h9H,2-6H2,1H3,(H,16,17)
InChIKeyWDMKBCWWFHWATC-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.30
Rot. Bonds2

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

9-ethylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile (PubChem CID 2833674) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 9-ethylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile.

Molecular Properties

Compound Name9-ethylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
PubChem CID2833674
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name9-ethylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
SMILESCCSC1=C(C#N)C2(CCCC2)C(C#N)C(=O)N1
InChIInChI=1S/C13H15N3OS/c1-2-18-12-10(8-15)13(5-3-4-6-13)9(7-14)11(17)16-12/h9H,2-6H2,1H3,(H,16,17)
InChIKeyWDMKBCWWFHWATC-UHFFFAOYSA-N
XLogP2.30
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-ethylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The IUPAC name of 9-ethylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile (CID 2833674) is 9-ethylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile.
What is the SMILES notation for 9-ethylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The canonical SMILES for 9-ethylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile is CCSC1=C(C#N)C2(CCCC2)C(C#N)C(=O)N1.
What is the InChIKey of 9-ethylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The InChIKey is WDMKBCWWFHWATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-18-12-10(8-15)13(5-3-4-6-13)9(7-14)11(17)16-12/h9H,2-6H2,1H3,(H,16,17).
What are the key properties of 9-ethylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
9-ethylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile has a molecular weight of 261.35 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile is sourced from PubChem (CID 2833674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).