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

C14H17N3OS — CID 3817846

IUPAC7-oxo-9-propylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
SMILESCCCSC1=C(C#N)C2(CCCC2)C(C#N)C(=O)N1
InChIInChI=1S/C14H17N3OS/c1-2-7-19-13-11(9-16)14(5-3-4-6-14)10(8-15)12(18)17-13/h10H,2-7H2,1H3,(H,17,18)
InChIKeyLFIURPCLZHJIKX-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.69
Rot. Bonds3

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

7-oxo-9-propylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile (PubChem CID 3817846) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 7-oxo-9-propylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile.

Molecular Properties

Compound Name7-oxo-9-propylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
PubChem CID3817846
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name7-oxo-9-propylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
SMILESCCCSC1=C(C#N)C2(CCCC2)C(C#N)C(=O)N1
InChIInChI=1S/C14H17N3OS/c1-2-7-19-13-11(9-16)14(5-3-4-6-14)10(8-15)12(18)17-13/h10H,2-7H2,1H3,(H,17,18)
InChIKeyLFIURPCLZHJIKX-UHFFFAOYSA-N
XLogP2.69
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-9-propylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The IUPAC name of 7-oxo-9-propylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile (CID 3817846) is 7-oxo-9-propylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile.
What is the SMILES notation for 7-oxo-9-propylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The canonical SMILES for 7-oxo-9-propylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile is CCCSC1=C(C#N)C2(CCCC2)C(C#N)C(=O)N1.
What is the InChIKey of 7-oxo-9-propylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The InChIKey is LFIURPCLZHJIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-2-7-19-13-11(9-16)14(5-3-4-6-14)10(8-15)12(18)17-13/h10H,2-7H2,1H3,(H,17,18).
What are the key properties of 7-oxo-9-propylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
7-oxo-9-propylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile has a molecular weight of 275.38 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-9-propylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile is sourced from PubChem (CID 3817846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).