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

C12H8N2OS — CID 71575180

IUPAC2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(Sc2ccccc2)c[nH]c1=O
InChIInChI=1S/C12H8N2OS/c13-7-9-6-11(8-14-12(9)15)16-10-4-2-1-3-5-10/h1-6,8H,(H,14,15)
InChIKeyKLOBHSFZQDLPNJ-UHFFFAOYSA-N
MW228.28 g/mol
LogP2.40
Rot. Bonds2

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

2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile (PubChem CID 71575180) has the molecular formula C12H8N2OS and a molecular weight of 228.28 g/mol. Its IUPAC name is 2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile
PubChem CID71575180
Molecular FormulaC12H8N2OS
Molecular Weight228.28 g/mol
Exact Mass228.04
IUPAC Name2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(Sc2ccccc2)c[nH]c1=O
InChIInChI=1S/C12H8N2OS/c13-7-9-6-11(8-14-12(9)15)16-10-4-2-1-3-5-10/h1-6,8H,(H,14,15)
InChIKeyKLOBHSFZQDLPNJ-UHFFFAOYSA-N
XLogP2.40
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile (CID 71575180) is 2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile is N#Cc1cc(Sc2ccccc2)c[nH]c1=O.
What is the InChIKey of 2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile?
The InChIKey is KLOBHSFZQDLPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2OS/c13-7-9-6-11(8-14-12(9)15)16-10-4-2-1-3-5-10/h1-6,8H,(H,14,15).
What are the key properties of 2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile?
2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile has a molecular weight of 228.28 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 71575180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).