5-(1,1-dioxothian-4-yl)-2-oxo-1H-pyridine-3-carbonitrile

C11H12N2O3S — CID 115046951

IUPAC5-(1,1-dioxothian-4-yl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(C2CCS(=O)(=O)CC2)c[nH]c1=O
InChIInChI=1S/C11H12N2O3S/c12-6-9-5-10(7-13-11(9)14)8-1-3-17(15,16)4-2-8/h5,7-8H,1-4H2,(H,13,14)
InChIKeyUDDSLXRFNSKOLS-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.54
Rot. Bonds1

About 5-(1,1-dioxothian-4-yl)-2-oxo-1H-pyridine-3-carbonitrile

5-(1,1-dioxothian-4-yl)-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 115046951) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 5-(1,1-dioxothian-4-yl)-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(1,1-dioxothian-4-yl)-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID115046951
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name5-(1,1-dioxothian-4-yl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(C2CCS(=O)(=O)CC2)c[nH]c1=O
InChIInChI=1S/C11H12N2O3S/c12-6-9-5-10(7-13-11(9)14)8-1-3-17(15,16)4-2-8/h5,7-8H,1-4H2,(H,13,14)
InChIKeyUDDSLXRFNSKOLS-UHFFFAOYSA-N
XLogP0.54
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothian-4-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-(1,1-dioxothian-4-yl)-2-oxo-1H-pyridine-3-carbonitrile (CID 115046951) is 5-(1,1-dioxothian-4-yl)-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-(1,1-dioxothian-4-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-(1,1-dioxothian-4-yl)-2-oxo-1H-pyridine-3-carbonitrile is N#Cc1cc(C2CCS(=O)(=O)CC2)c[nH]c1=O.
What is the InChIKey of 5-(1,1-dioxothian-4-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is UDDSLXRFNSKOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c12-6-9-5-10(7-13-11(9)14)8-1-3-17(15,16)4-2-8/h5,7-8H,1-4H2,(H,13,14).
What are the key properties of 5-(1,1-dioxothian-4-yl)-2-oxo-1H-pyridine-3-carbonitrile?
5-(1,1-dioxothian-4-yl)-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 252.29 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothian-4-yl)-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 115046951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).