2-(3-oxo-6-sulfanylidene-1H-pyridazin-2-yl)acetic acid

C6H6N2O3S — CID 21388510

IUPAC2-(3-oxo-6-sulfanylidene-1H-pyridazin-2-yl)acetic acid
SMILESO=C(O)Cn1[nH]c(=S)ccc1=O
InChIInChI=1S/C6H6N2O3S/c9-5-2-1-4(12)7-8(5)3-6(10)11/h1-2H,3H2,(H,7,12)(H,10,11)
InChIKeyROFRKOBSVLQWQT-UHFFFAOYSA-N
MW186.19 g/mol
LogP-0.01
Rot. Bonds2

About 2-(3-oxo-6-sulfanylidene-1H-pyridazin-2-yl)acetic acid

2-(3-oxo-6-sulfanylidene-1H-pyridazin-2-yl)acetic acid (PubChem CID 21388510) has the molecular formula C6H6N2O3S and a molecular weight of 186.19 g/mol. Its IUPAC name is 2-(3-oxo-6-sulfanylidene-1H-pyridazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-oxo-6-sulfanylidene-1H-pyridazin-2-yl)acetic acid
PubChem CID21388510
Molecular FormulaC6H6N2O3S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC Name2-(3-oxo-6-sulfanylidene-1H-pyridazin-2-yl)acetic acid
SMILESO=C(O)Cn1[nH]c(=S)ccc1=O
InChIInChI=1S/C6H6N2O3S/c9-5-2-1-4(12)7-8(5)3-6(10)11/h1-2H,3H2,(H,7,12)(H,10,11)
InChIKeyROFRKOBSVLQWQT-UHFFFAOYSA-N
XLogP-0.01
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,6-Dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetic acid
CID 229302
2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetic acid
CID 81296535
2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 1615790

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-6-sulfanylidene-1H-pyridazin-2-yl)acetic acid?
The IUPAC name of 2-(3-oxo-6-sulfanylidene-1H-pyridazin-2-yl)acetic acid (CID 21388510) is 2-(3-oxo-6-sulfanylidene-1H-pyridazin-2-yl)acetic acid.
What is the SMILES notation for 2-(3-oxo-6-sulfanylidene-1H-pyridazin-2-yl)acetic acid?
The canonical SMILES for 2-(3-oxo-6-sulfanylidene-1H-pyridazin-2-yl)acetic acid is O=C(O)Cn1[nH]c(=S)ccc1=O.
What is the InChIKey of 2-(3-oxo-6-sulfanylidene-1H-pyridazin-2-yl)acetic acid?
The InChIKey is ROFRKOBSVLQWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3S/c9-5-2-1-4(12)7-8(5)3-6(10)11/h1-2H,3H2,(H,7,12)(H,10,11).
What are the key properties of 2-(3-oxo-6-sulfanylidene-1H-pyridazin-2-yl)acetic acid?
2-(3-oxo-6-sulfanylidene-1H-pyridazin-2-yl)acetic acid has a molecular weight of 186.19 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-6-sulfanylidene-1H-pyridazin-2-yl)acetic acid is sourced from PubChem (CID 21388510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).