4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyridine-3-carbonitrile

C7H8N2OS — CID 88963134

IUPAC4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyridine-3-carbonitrile
SMILESCC1=CC(=O)NC(S)C1C#N
InChIInChI=1S/C7H8N2OS/c1-4-2-6(10)9-7(11)5(4)3-8/h2,5,7,11H,1H3,(H,9,10)
InChIKeyLMNNPMZEQWLPFU-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.46
Rot. Bonds

About 4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyridine-3-carbonitrile

4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyridine-3-carbonitrile (PubChem CID 88963134) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyridine-3-carbonitrile
PubChem CID88963134
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyridine-3-carbonitrile
SMILESCC1=CC(=O)NC(S)C1C#N
InChIInChI=1S/C7H8N2OS/c1-4-2-6(10)9-7(11)5(4)3-8/h2,5,7,11H,1H3,(H,9,10)
InChIKeyLMNNPMZEQWLPFU-UHFFFAOYSA-N
XLogP0.46
TPSA52.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyridine-3-carbonitrile (CID 88963134) is 4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyridine-3-carbonitrile is CC1=CC(=O)NC(S)C1C#N.
What is the InChIKey of 4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyridine-3-carbonitrile?
The InChIKey is LMNNPMZEQWLPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c1-4-2-6(10)9-7(11)5(4)3-8/h2,5,7,11H,1H3,(H,9,10).
What are the key properties of 4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyridine-3-carbonitrile?
4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyridine-3-carbonitrile has a molecular weight of 168.22 g/mol, XLogP of 0.46, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-oxo-2-sulfanyl-2,3-dihydro-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 88963134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).