4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile

C8H8N2OS — CID 2726104

IUPAC4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile
SMILESCSc1[nH]c(=O)cc(C)c1C#N
InChIInChI=1S/C8H8N2OS/c1-5-3-7(11)10-8(12-2)6(5)4-9/h3H,1-2H3,(H,10,11)
InChIKeyIPJDAVGOUWEHRY-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.28
Rot. Bonds1

About 4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile

4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile (PubChem CID 2726104) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile
PubChem CID2726104
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile
SMILESCSc1[nH]c(=O)cc(C)c1C#N
InChIInChI=1S/C8H8N2OS/c1-5-3-7(11)10-8(12-2)6(5)4-9/h3H,1-2H3,(H,10,11)
InChIKeyIPJDAVGOUWEHRY-UHFFFAOYSA-N
XLogP1.28
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile (CID 2726104) is 4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile is CSc1[nH]c(=O)cc(C)c1C#N.
What is the InChIKey of 4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is IPJDAVGOUWEHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c1-5-3-7(11)10-8(12-2)6(5)4-9/h3H,1-2H3,(H,10,11).
What are the key properties of 4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile?
4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 180.23 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 2726104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).