7-oxo-9-prop-2-enylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile

C14H15N3OS — CID 2833672

IUPAC7-oxo-9-prop-2-enylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
SMILESC=CCSC1=C(C#N)C2(CCCC2)C(C#N)C(=O)N1
InChIInChI=1S/C14H15N3OS/c1-2-7-19-13-11(9-16)14(5-3-4-6-14)10(8-15)12(18)17-13/h2,10H,1,3-7H2,(H,17,18)
InChIKeyRGDSOSNQOHOLIK-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.47
Rot. Bonds3

About 7-oxo-9-prop-2-enylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile

7-oxo-9-prop-2-enylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile (PubChem CID 2833672) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 7-oxo-9-prop-2-enylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile.

Molecular Properties

Compound Name7-oxo-9-prop-2-enylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
PubChem CID2833672
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name7-oxo-9-prop-2-enylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
SMILESC=CCSC1=C(C#N)C2(CCCC2)C(C#N)C(=O)N1
InChIInChI=1S/C14H15N3OS/c1-2-7-19-13-11(9-16)14(5-3-4-6-14)10(8-15)12(18)17-13/h2,10H,1,3-7H2,(H,17,18)
InChIKeyRGDSOSNQOHOLIK-UHFFFAOYSA-N
XLogP2.47
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.47
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 7-oxo-9-prop-2-enylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The IUPAC name of 7-oxo-9-prop-2-enylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile (CID 2833672) is 7-oxo-9-prop-2-enylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile.
What is the SMILES notation for 7-oxo-9-prop-2-enylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The canonical SMILES for 7-oxo-9-prop-2-enylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile is C=CCSC1=C(C#N)C2(CCCC2)C(C#N)C(=O)N1.
What is the InChIKey of 7-oxo-9-prop-2-enylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The InChIKey is RGDSOSNQOHOLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-2-7-19-13-11(9-16)14(5-3-4-6-14)10(8-15)12(18)17-13/h2,10H,1,3-7H2,(H,17,18).
What are the key properties of 7-oxo-9-prop-2-enylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
7-oxo-9-prop-2-enylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile has a molecular weight of 273.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-9-prop-2-enylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile is sourced from PubChem (CID 2833672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).