6-ethylsulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile

C11H13N3OS — CID 3130940

IUPAC6-ethylsulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile
SMILESCCSC1=C(C#N)C(C)(C)C(C#N)C(=O)N1
InChIInChI=1S/C11H13N3OS/c1-4-16-10-8(6-13)11(2,3)7(5-12)9(15)14-10/h7H,4H2,1-3H3,(H,14,15)
InChIKeyZKGPBQJXEZYPEG-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.77
Rot. Bonds2

About 6-ethylsulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile

6-ethylsulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile (PubChem CID 3130940) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 6-ethylsulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name6-ethylsulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile
PubChem CID3130940
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name6-ethylsulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile
SMILESCCSC1=C(C#N)C(C)(C)C(C#N)C(=O)N1
InChIInChI=1S/C11H13N3OS/c1-4-16-10-8(6-13)11(2,3)7(5-12)9(15)14-10/h7H,4H2,1-3H3,(H,14,15)
InChIKeyZKGPBQJXEZYPEG-UHFFFAOYSA-N
XLogP1.77
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 6-ethylsulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile (CID 3130940) is 6-ethylsulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 6-ethylsulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 6-ethylsulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile is CCSC1=C(C#N)C(C)(C)C(C#N)C(=O)N1.
What is the InChIKey of 6-ethylsulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is ZKGPBQJXEZYPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-4-16-10-8(6-13)11(2,3)7(5-12)9(15)14-10/h7H,4H2,1-3H3,(H,14,15).
What are the key properties of 6-ethylsulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
6-ethylsulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 235.31 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 3130940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).