4-(2-methylprop-2-enylsulfanyl)-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

C16H19N3OS — CID 3130939

IUPAC4-(2-methylprop-2-enylsulfanyl)-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESC=C(C)CSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1
InChIInChI=1S/C16H19N3OS/c1-11(2)10-21-15-13(9-18)16(6-4-3-5-7-16)12(8-17)14(20)19-15/h12H,1,3-7,10H2,2H3,(H,19,20)
InChIKeyRTSLBUFNFUQYGI-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.25
Rot. Bonds3

About 4-(2-methylprop-2-enylsulfanyl)-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

4-(2-methylprop-2-enylsulfanyl)-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (PubChem CID 3130939) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 4-(2-methylprop-2-enylsulfanyl)-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name4-(2-methylprop-2-enylsulfanyl)-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
PubChem CID3130939
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name4-(2-methylprop-2-enylsulfanyl)-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESC=C(C)CSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1
InChIInChI=1S/C16H19N3OS/c1-11(2)10-21-15-13(9-18)16(6-4-3-5-7-16)12(8-17)14(20)19-15/h12H,1,3-7,10H2,2H3,(H,19,20)
InChIKeyRTSLBUFNFUQYGI-UHFFFAOYSA-N
XLogP3.25
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enylsulfanyl)-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The IUPAC name of 4-(2-methylprop-2-enylsulfanyl)-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (CID 3130939) is 4-(2-methylprop-2-enylsulfanyl)-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.
What is the SMILES notation for 4-(2-methylprop-2-enylsulfanyl)-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The canonical SMILES for 4-(2-methylprop-2-enylsulfanyl)-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is C=C(C)CSC1=C(C#N)C2(CCCCC2)C(C#N)C(=O)N1.
What is the InChIKey of 4-(2-methylprop-2-enylsulfanyl)-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The InChIKey is RTSLBUFNFUQYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11(2)10-21-15-13(9-18)16(6-4-3-5-7-16)12(8-17)14(20)19-15/h12H,1,3-7,10H2,2H3,(H,19,20).
What are the key properties of 4-(2-methylprop-2-enylsulfanyl)-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
4-(2-methylprop-2-enylsulfanyl)-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile has a molecular weight of 301.42 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enylsulfanyl)-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3130939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).