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

C9H9N3OS — CID 2849256

IUPAC4,4-dimethyl-2-oxo-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile
SMILESCC1(C)C(C#N)=C(S)NC(=O)C1C#N
InChIInChI=1S/C9H9N3OS/c1-9(2)5(3-10)7(13)12-8(14)6(9)4-11/h5,14H,1-2H3,(H,12,13)
InChIKeyJCIMRNXKDSCXIG-UHFFFAOYSA-N
MW207.26 g/mol
LogP0.95
Rot. Bonds

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

4,4-dimethyl-2-oxo-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile (PubChem CID 2849256) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 4,4-dimethyl-2-oxo-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4,4-dimethyl-2-oxo-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile
PubChem CID2849256
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name4,4-dimethyl-2-oxo-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile
SMILESCC1(C)C(C#N)=C(S)NC(=O)C1C#N
InChIInChI=1S/C9H9N3OS/c1-9(2)5(3-10)7(13)12-8(14)6(9)4-11/h5,14H,1-2H3,(H,12,13)
InChIKeyJCIMRNXKDSCXIG-UHFFFAOYSA-N
XLogP0.95
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-oxo-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 4,4-dimethyl-2-oxo-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile (CID 2849256) is 4,4-dimethyl-2-oxo-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4,4-dimethyl-2-oxo-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 4,4-dimethyl-2-oxo-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile is CC1(C)C(C#N)=C(S)NC(=O)C1C#N.
What is the InChIKey of 4,4-dimethyl-2-oxo-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is JCIMRNXKDSCXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-9(2)5(3-10)7(13)12-8(14)6(9)4-11/h5,14H,1-2H3,(H,12,13).
What are the key properties of 4,4-dimethyl-2-oxo-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile?
4,4-dimethyl-2-oxo-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 207.26 g/mol, XLogP of 0.95, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-oxo-6-sulfanyl-1,3-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 2849256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).