3-morpholin-4-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid

C9H11N3O3S — CID 117102632

IUPAC3-morpholin-4-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid
SMILESO=C(O)c1cc(=S)[nH]nc1N1CCOCC1
InChIInChI=1S/C9H11N3O3S/c13-9(14)6-5-7(16)10-11-8(6)12-1-3-15-4-2-12/h5H,1-4H2,(H,10,16)(H,13,14)
InChIKeyKCAQHJUTMCCOMQ-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.67
Rot. Bonds2

About 3-morpholin-4-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid

3-morpholin-4-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid (PubChem CID 117102632) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is 3-morpholin-4-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-morpholin-4-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid
PubChem CID117102632
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name3-morpholin-4-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid
SMILESO=C(O)c1cc(=S)[nH]nc1N1CCOCC1
InChIInChI=1S/C9H11N3O3S/c13-9(14)6-5-7(16)10-11-8(6)12-1-3-15-4-2-12/h5H,1-4H2,(H,10,16)(H,13,14)
InChIKeyKCAQHJUTMCCOMQ-UHFFFAOYSA-N
XLogP0.67
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid?
The IUPAC name of 3-morpholin-4-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid (CID 117102632) is 3-morpholin-4-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-morpholin-4-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid?
The canonical SMILES for 3-morpholin-4-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid is O=C(O)c1cc(=S)[nH]nc1N1CCOCC1.
What is the InChIKey of 3-morpholin-4-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid?
The InChIKey is KCAQHJUTMCCOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S/c13-9(14)6-5-7(16)10-11-8(6)12-1-3-15-4-2-12/h5H,1-4H2,(H,10,16)(H,13,14).
What are the key properties of 3-morpholin-4-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid?
3-morpholin-4-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid has a molecular weight of 241.27 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid is sourced from PubChem (CID 117102632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).