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

C12H13N3OS — CID 2833676

IUPAC2-oxo-4-sulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESN#CC1=C(S)NC(=O)C(C#N)C12CCCCC2
InChIInChI=1S/C12H13N3OS/c13-6-8-10(16)15-11(17)9(7-14)12(8)4-2-1-3-5-12/h8,17H,1-5H2,(H,15,16)
InChIKeyYQJCLTNVDXLQLO-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.87
Rot. Bonds

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

2-oxo-4-sulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (PubChem CID 2833676) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-oxo-4-sulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-oxo-4-sulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
PubChem CID2833676
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-oxo-4-sulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESN#CC1=C(S)NC(=O)C(C#N)C12CCCCC2
InChIInChI=1S/C12H13N3OS/c13-6-8-10(16)15-11(17)9(7-14)12(8)4-2-1-3-5-12/h8,17H,1-5H2,(H,15,16)
InChIKeyYQJCLTNVDXLQLO-UHFFFAOYSA-N
XLogP1.87
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-sulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The IUPAC name of 2-oxo-4-sulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (CID 2833676) is 2-oxo-4-sulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-oxo-4-sulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-oxo-4-sulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is N#CC1=C(S)NC(=O)C(C#N)C12CCCCC2.
What is the InChIKey of 2-oxo-4-sulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The InChIKey is YQJCLTNVDXLQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c13-6-8-10(16)15-11(17)9(7-14)12(8)4-2-1-3-5-12/h8,17H,1-5H2,(H,15,16).
What are the key properties of 2-oxo-4-sulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
2-oxo-4-sulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile has a molecular weight of 247.32 g/mol, XLogP of 1.87, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-sulfanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is sourced from PubChem (CID 2833676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).