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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Related Compounds

4-Oxo-2-(propylsulfanyl)-3-azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile
CID 534510
2-(Ethylsulfanyl)-4-oxo-3-azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile
CID 2833681
4,4-Dimethyl-2-oxo-6-(pentylthio)-1,2,3,4-tetrahydropyridine-3,5-dicarbonitrile
CID 606107
7-Oxo-9-prop-2-enylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
CID 2833672
2-[(1,5-Dicyano-9-methyl-4-oxo-3-azaspiro[5.5]undec-1-en-2-yl)sulfanyl]acetamide
CID 2881794
4,4-Dimethyl-6-[(2-methylprop-2-en-1-yl)sulfanyl]-2-oxo-1,2,3,4-tetrahydropyridine-3,5-dicarbonitrile
CID 4686776
7-(Methylthio)-9-oxo-8-azaspiro[4.5]dec-6-ene-6,10-dicarbonitrile
CID 2833671
2-[(1,5-Dicyano-4-oxo-3-azaspiro[5.5]undec-1-en-2-yl)sulfanyl]acetamide
CID 2833684
2-(Hexylthio)-9-methyl-4-oxo-3-azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile
CID 3120783
2-((2-Methylallyl)thio)-4-oxo-3-azaspiro[5.5]undec-1-ene-1,5-dicarbonitrile
CID 3130939
3,5-Dicyano-6-ethylthio-4,4-dimethyl-1,2,3,4-tetrahydropyridin-2-one
CID 3130940
(R)-2-(hexylthio)-9-methyl-4-oxo-3-aza-1-spiro[5.5]undecene-1,5-dicarbonitrile
CID 7108684

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).