3-(6-oxopyridazin-1-yl)thiane-3-carboxylic acid

C10H12N2O3S — CID 82235946

IUPAC3-(6-oxopyridazin-1-yl)thiane-3-carboxylic acid
SMILESO=C(O)C1(n2ncccc2=O)CCCSC1
InChIInChI=1S/C10H12N2O3S/c13-8-3-1-5-11-12(8)10(9(14)15)4-2-6-16-7-10/h1,3,5H,2,4,6-7H2,(H,14,15)
InChIKeyXGDQCPMAVQVDJP-UHFFFAOYSA-N
MW240.28 g/mol
LogP0.55
Rot. Bonds2

About 3-(6-oxopyridazin-1-yl)thiane-3-carboxylic acid

3-(6-oxopyridazin-1-yl)thiane-3-carboxylic acid (PubChem CID 82235946) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-(6-oxopyridazin-1-yl)thiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(6-oxopyridazin-1-yl)thiane-3-carboxylic acid
PubChem CID82235946
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC Name3-(6-oxopyridazin-1-yl)thiane-3-carboxylic acid
SMILESO=C(O)C1(n2ncccc2=O)CCCSC1
InChIInChI=1S/C10H12N2O3S/c13-8-3-1-5-11-12(8)10(9(14)15)4-2-6-16-7-10/h1,3,5H,2,4,6-7H2,(H,14,15)
InChIKeyXGDQCPMAVQVDJP-UHFFFAOYSA-N
XLogP0.55
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-oxopyridazin-1-yl)thiane-3-carboxylic acid?
The IUPAC name of 3-(6-oxopyridazin-1-yl)thiane-3-carboxylic acid (CID 82235946) is 3-(6-oxopyridazin-1-yl)thiane-3-carboxylic acid.
What is the SMILES notation for 3-(6-oxopyridazin-1-yl)thiane-3-carboxylic acid?
The canonical SMILES for 3-(6-oxopyridazin-1-yl)thiane-3-carboxylic acid is O=C(O)C1(n2ncccc2=O)CCCSC1.
What is the InChIKey of 3-(6-oxopyridazin-1-yl)thiane-3-carboxylic acid?
The InChIKey is XGDQCPMAVQVDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c13-8-3-1-5-11-12(8)10(9(14)15)4-2-6-16-7-10/h1,3,5H,2,4,6-7H2,(H,14,15).
What are the key properties of 3-(6-oxopyridazin-1-yl)thiane-3-carboxylic acid?
3-(6-oxopyridazin-1-yl)thiane-3-carboxylic acid has a molecular weight of 240.28 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxopyridazin-1-yl)thiane-3-carboxylic acid is sourced from PubChem (CID 82235946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).