pyridazin-4-ylsulfanylformic acid

C5H4N2O2S — CID 87249225

IUPACpyridazin-4-ylsulfanylformic acid
SMILESO=C(O)Sc1ccnnc1
InChIInChI=1S/C5H4N2O2S/c8-5(9)10-4-1-2-6-7-3-4/h1-3H,(H,8,9)
InChIKeyMNUKNFHQIALMQU-UHFFFAOYSA-N
MW156.17 g/mol
LogP1.25
Rot. Bonds1

About pyridazin-4-ylsulfanylformic acid

pyridazin-4-ylsulfanylformic acid (PubChem CID 87249225) has the molecular formula C5H4N2O2S and a molecular weight of 156.17 g/mol. Its IUPAC name is pyridazin-4-ylsulfanylformic acid.

Molecular Properties

Compound Namepyridazin-4-ylsulfanylformic acid
PubChem CID87249225
Molecular FormulaC5H4N2O2S
Molecular Weight156.17 g/mol
Exact Mass156.00
IUPAC Namepyridazin-4-ylsulfanylformic acid
SMILESO=C(O)Sc1ccnnc1
InChIInChI=1S/C5H4N2O2S/c8-5(9)10-4-1-2-6-7-3-4/h1-3H,(H,8,9)
InChIKeyMNUKNFHQIALMQU-UHFFFAOYSA-N
XLogP1.25
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.17
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridazin-4-ylsulfanylformic acid?
The IUPAC name of pyridazin-4-ylsulfanylformic acid (CID 87249225) is pyridazin-4-ylsulfanylformic acid.
What is the SMILES notation for pyridazin-4-ylsulfanylformic acid?
The canonical SMILES for pyridazin-4-ylsulfanylformic acid is O=C(O)Sc1ccnnc1.
What is the InChIKey of pyridazin-4-ylsulfanylformic acid?
The InChIKey is MNUKNFHQIALMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2S/c8-5(9)10-4-1-2-6-7-3-4/h1-3H,(H,8,9).
What are the key properties of pyridazin-4-ylsulfanylformic acid?
pyridazin-4-ylsulfanylformic acid has a molecular weight of 156.17 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridazin-4-ylsulfanylformic acid is sourced from PubChem (CID 87249225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).