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

C17H23N3OS — CID 3113889

IUPAC9-hexylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
SMILESCCCCCCSC1=C(C#N)C2(CCCC2)C(C#N)C(=O)N1
InChIInChI=1S/C17H23N3OS/c1-2-3-4-7-10-22-16-14(12-19)17(8-5-6-9-17)13(11-18)15(21)20-16/h13H,2-10H2,1H3,(H,20,21)
InChIKeyKCGAGZFIVVZWQH-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.87
Rot. Bonds6

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

9-hexylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile (PubChem CID 3113889) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 9-hexylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile.

Molecular Properties

Compound Name9-hexylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
PubChem CID3113889
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name9-hexylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
SMILESCCCCCCSC1=C(C#N)C2(CCCC2)C(C#N)C(=O)N1
InChIInChI=1S/C17H23N3OS/c1-2-3-4-7-10-22-16-14(12-19)17(8-5-6-9-17)13(11-18)15(21)20-16/h13H,2-10H2,1H3,(H,20,21)
InChIKeyKCGAGZFIVVZWQH-UHFFFAOYSA-N
XLogP3.87
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hexylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The IUPAC name of 9-hexylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile (CID 3113889) is 9-hexylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile.
What is the SMILES notation for 9-hexylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The canonical SMILES for 9-hexylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile is CCCCCCSC1=C(C#N)C2(CCCC2)C(C#N)C(=O)N1.
What is the InChIKey of 9-hexylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The InChIKey is KCGAGZFIVVZWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-2-3-4-7-10-22-16-14(12-19)17(8-5-6-9-17)13(11-18)15(21)20-16/h13H,2-10H2,1H3,(H,20,21).
What are the key properties of 9-hexylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
9-hexylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile has a molecular weight of 317.46 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile is sourced from PubChem (CID 3113889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).