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

C18H17N3OS — CID 655206

IUPAC9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
SMILESN#CC1=C(SCc2ccccc2)NC(=O)C(C#N)C12CCCC2
InChIInChI=1S/C18H17N3OS/c19-10-14-16(22)21-17(23-12-13-6-2-1-3-7-13)15(11-20)18(14)8-4-5-9-18/h1-3,6-7,14H,4-5,8-9,12H2,(H,21,22)
InChIKeyONDCHMPVUDSJAD-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.48
Rot. Bonds3

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

9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile (PubChem CID 655206) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile.

Molecular Properties

Compound Name9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
PubChem CID655206
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
SMILESN#CC1=C(SCc2ccccc2)NC(=O)C(C#N)C12CCCC2
InChIInChI=1S/C18H17N3OS/c19-10-14-16(22)21-17(23-12-13-6-2-1-3-7-13)15(11-20)18(14)8-4-5-9-18/h1-3,6-7,14H,4-5,8-9,12H2,(H,21,22)
InChIKeyONDCHMPVUDSJAD-UHFFFAOYSA-N
XLogP3.48
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Allylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
CID 649266
4-(2-Methylphenyl)-6-oxo-2-(propylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 646885
2-Allylsulfanyl-6-oxo-4-o-tolyl-1,4,5,6-tetrahydro-pyridine-3-carbonitrile
CID 651895
2-(Hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 659280
2-[(3-Methylbutyl)sulfanyl]-4-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 2941399
4-(4-Isopropylphenyl)-2-(methylsulfanyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
CID 3120826
2-(Ethylsulfanyl)-4-(4-fluorophenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
CID 3120831
2-Benzylsulfanyl-6-oxo-4-p-tolyl-1,4,5,6-tetrahydro-pyridine-3-carbonitrile
CID 3128145
2-oxo-4-phenyl-6-(phenylmethylthio)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3142264
2-[(3-Cyanophenyl)methylsulfanyl]-2-cyclopentylacetamide
CID 162660649
2-(Ethylsulfanyl)-4-(2-methylphenyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarbonitrile
CID 2999088
Methyl ({3-cyano-6-oxo-4-[4-(propan-2-yl)phenyl]-1,4,5,6-tetrahydropyridin-2-yl}sulfanyl)acetate
CID 3120906

Frequently Asked Questions

What is the IUPAC name of 9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The IUPAC name of 9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile (CID 655206) is 9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile.
What is the SMILES notation for 9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The canonical SMILES for 9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile is N#CC1=C(SCc2ccccc2)NC(=O)C(C#N)C12CCCC2.
What is the InChIKey of 9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The InChIKey is ONDCHMPVUDSJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c19-10-14-16(22)21-17(23-12-13-6-2-1-3-7-13)15(11-20)18(14)8-4-5-9-18/h1-3,6-7,14H,4-5,8-9,12H2,(H,21,22).
What are the key properties of 9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile has a molecular weight of 323.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile is sourced from PubChem (CID 655206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).