5-(1,1-dioxothiolan-3-yl)pyridine-3-carbonitrile

C10H10N2O2S — CID 115033315

IUPAC5-(1,1-dioxothiolan-3-yl)pyridine-3-carbonitrile
SMILESN#Cc1cncc(C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C10H10N2O2S/c11-4-8-3-10(6-12-5-8)9-1-2-15(13,14)7-9/h3,5-6,9H,1-2,7H2
InChIKeyLSAAIAJFZHYRFQ-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.86
Rot. Bonds1

About 5-(1,1-dioxothiolan-3-yl)pyridine-3-carbonitrile

5-(1,1-dioxothiolan-3-yl)pyridine-3-carbonitrile (PubChem CID 115033315) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 5-(1,1-dioxothiolan-3-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(1,1-dioxothiolan-3-yl)pyridine-3-carbonitrile
PubChem CID115033315
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name5-(1,1-dioxothiolan-3-yl)pyridine-3-carbonitrile
SMILESN#Cc1cncc(C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C10H10N2O2S/c11-4-8-3-10(6-12-5-8)9-1-2-15(13,14)7-9/h3,5-6,9H,1-2,7H2
InChIKeyLSAAIAJFZHYRFQ-UHFFFAOYSA-N
XLogP0.86
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothiolan-3-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-(1,1-dioxothiolan-3-yl)pyridine-3-carbonitrile (CID 115033315) is 5-(1,1-dioxothiolan-3-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(1,1-dioxothiolan-3-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(1,1-dioxothiolan-3-yl)pyridine-3-carbonitrile is N#Cc1cncc(C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 5-(1,1-dioxothiolan-3-yl)pyridine-3-carbonitrile?
The InChIKey is LSAAIAJFZHYRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c11-4-8-3-10(6-12-5-8)9-1-2-15(13,14)7-9/h3,5-6,9H,1-2,7H2.
What are the key properties of 5-(1,1-dioxothiolan-3-yl)pyridine-3-carbonitrile?
5-(1,1-dioxothiolan-3-yl)pyridine-3-carbonitrile has a molecular weight of 222.27 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothiolan-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 115033315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).