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

C14H17N3OS — CID 2833681

IUPAC4-ethylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESCCSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1
InChIInChI=1S/C14H17N3OS/c1-2-19-13-11(9-16)14(6-4-3-5-7-14)10(8-15)12(18)17-13/h10H,2-7H2,1H3,(H,17,18)
InChIKeyKURIEOKOZGEUGI-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.69
Rot. Bonds2

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

4-ethylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (PubChem CID 2833681) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name4-ethylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
PubChem CID2833681
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name4-ethylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESCCSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1
InChIInChI=1S/C14H17N3OS/c1-2-19-13-11(9-16)14(6-4-3-5-7-14)10(8-15)12(18)17-13/h10H,2-7H2,1H3,(H,17,18)
InChIKeyKURIEOKOZGEUGI-UHFFFAOYSA-N
XLogP2.69
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The IUPAC name of 4-ethylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (CID 2833681) is 4-ethylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.
What is the SMILES notation for 4-ethylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The canonical SMILES for 4-ethylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is CCSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1.
What is the InChIKey of 4-ethylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The InChIKey is KURIEOKOZGEUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-2-19-13-11(9-16)14(6-4-3-5-7-14)10(8-15)12(18)17-13/h10H,2-7H2,1H3,(H,17,18).
What are the key properties of 4-ethylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
4-ethylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile has a molecular weight of 275.38 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is sourced from PubChem (CID 2833681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).