4-(1,1-dioxothian-3-yl)pyridine-3-carbonitrile

C11H12N2O2S — CID 115041479

IUPAC4-(1,1-dioxothian-3-yl)pyridine-3-carbonitrile
SMILESN#Cc1cnccc1C1CCCS(=O)(=O)C1
InChIInChI=1S/C11H12N2O2S/c12-6-10-7-13-4-3-11(10)9-2-1-5-16(14,15)8-9/h3-4,7,9H,1-2,5,8H2
InChIKeyKUYKUEXOAJUOCS-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.25
Rot. Bonds1

About 4-(1,1-dioxothian-3-yl)pyridine-3-carbonitrile

4-(1,1-dioxothian-3-yl)pyridine-3-carbonitrile (PubChem CID 115041479) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 4-(1,1-dioxothian-3-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(1,1-dioxothian-3-yl)pyridine-3-carbonitrile
PubChem CID115041479
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name4-(1,1-dioxothian-3-yl)pyridine-3-carbonitrile
SMILESN#Cc1cnccc1C1CCCS(=O)(=O)C1
InChIInChI=1S/C11H12N2O2S/c12-6-10-7-13-4-3-11(10)9-2-1-5-16(14,15)8-9/h3-4,7,9H,1-2,5,8H2
InChIKeyKUYKUEXOAJUOCS-UHFFFAOYSA-N
XLogP1.25
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothian-3-yl)pyridine-3-carbonitrile?
The IUPAC name of 4-(1,1-dioxothian-3-yl)pyridine-3-carbonitrile (CID 115041479) is 4-(1,1-dioxothian-3-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-(1,1-dioxothian-3-yl)pyridine-3-carbonitrile?
The canonical SMILES for 4-(1,1-dioxothian-3-yl)pyridine-3-carbonitrile is N#Cc1cnccc1C1CCCS(=O)(=O)C1.
What is the InChIKey of 4-(1,1-dioxothian-3-yl)pyridine-3-carbonitrile?
The InChIKey is KUYKUEXOAJUOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c12-6-10-7-13-4-3-11(10)9-2-1-5-16(14,15)8-9/h3-4,7,9H,1-2,5,8H2.
What are the key properties of 4-(1,1-dioxothian-3-yl)pyridine-3-carbonitrile?
4-(1,1-dioxothian-3-yl)pyridine-3-carbonitrile has a molecular weight of 236.30 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothian-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 115041479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).