6-methyl-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile

C13H10N2OS — CID 15359749

IUPAC6-methyl-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)cc1Sc1ccccc1
InChIInChI=1S/C13H10N2OS/c1-9-12(7-10(8-14)13(16)15-9)17-11-5-3-2-4-6-11/h2-7H,1H3,(H,15,16)
InChIKeySPXRXKGIZYRGMM-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.71
Rot. Bonds2

About 6-methyl-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile

6-methyl-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile (PubChem CID 15359749) has the molecular formula C13H10N2OS and a molecular weight of 242.30 g/mol. Its IUPAC name is 6-methyl-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile
PubChem CID15359749
Molecular FormulaC13H10N2OS
Molecular Weight242.30 g/mol
Exact Mass242.05
IUPAC Name6-methyl-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)cc1Sc1ccccc1
InChIInChI=1S/C13H10N2OS/c1-9-12(7-10(8-14)13(16)15-9)17-11-5-3-2-4-6-11/h2-7H,1H3,(H,15,16)
InChIKeySPXRXKGIZYRGMM-UHFFFAOYSA-N
XLogP2.71
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile (CID 15359749) is 6-methyl-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile is Cc1[nH]c(=O)c(C#N)cc1Sc1ccccc1.
What is the InChIKey of 6-methyl-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile?
The InChIKey is SPXRXKGIZYRGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS/c1-9-12(7-10(8-14)13(16)15-9)17-11-5-3-2-4-6-11/h2-7H,1H3,(H,15,16).
What are the key properties of 6-methyl-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile?
6-methyl-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile has a molecular weight of 242.30 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 15359749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).