4-fluoro-2-propan-2-yl-5-sulfanylpyridazin-3-one

C7H9FN2OS — CID 172614557

IUPAC4-fluoro-2-propan-2-yl-5-sulfanylpyridazin-3-one
SMILESCC(C)n1ncc(S)c(F)c1=O
InChIInChI=1S/C7H9FN2OS/c1-4(2)10-7(11)6(8)5(12)3-9-10/h3-4,12H,1-2H3
InChIKeyGIJZNGRJBOUSLD-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.25
Rot. Bonds1

About 4-fluoro-2-propan-2-yl-5-sulfanylpyridazin-3-one

4-fluoro-2-propan-2-yl-5-sulfanylpyridazin-3-one (PubChem CID 172614557) has the molecular formula C7H9FN2OS and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-fluoro-2-propan-2-yl-5-sulfanylpyridazin-3-one.

Molecular Properties

Compound Name4-fluoro-2-propan-2-yl-5-sulfanylpyridazin-3-one
PubChem CID172614557
Molecular FormulaC7H9FN2OS
Molecular Weight188.23 g/mol
Exact Mass188.04
IUPAC Name4-fluoro-2-propan-2-yl-5-sulfanylpyridazin-3-one
SMILESCC(C)n1ncc(S)c(F)c1=O
InChIInChI=1S/C7H9FN2OS/c1-4(2)10-7(11)6(8)5(12)3-9-10/h3-4,12H,1-2H3
InChIKeyGIJZNGRJBOUSLD-UHFFFAOYSA-N
XLogP1.25
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-propan-2-yl-5-sulfanylpyridazin-3-one?
The IUPAC name of 4-fluoro-2-propan-2-yl-5-sulfanylpyridazin-3-one (CID 172614557) is 4-fluoro-2-propan-2-yl-5-sulfanylpyridazin-3-one.
What is the SMILES notation for 4-fluoro-2-propan-2-yl-5-sulfanylpyridazin-3-one?
The canonical SMILES for 4-fluoro-2-propan-2-yl-5-sulfanylpyridazin-3-one is CC(C)n1ncc(S)c(F)c1=O.
What is the InChIKey of 4-fluoro-2-propan-2-yl-5-sulfanylpyridazin-3-one?
The InChIKey is GIJZNGRJBOUSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2OS/c1-4(2)10-7(11)6(8)5(12)3-9-10/h3-4,12H,1-2H3.
What are the key properties of 4-fluoro-2-propan-2-yl-5-sulfanylpyridazin-3-one?
4-fluoro-2-propan-2-yl-5-sulfanylpyridazin-3-one has a molecular weight of 188.23 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 4-fluoro-2-propan-2-yl-5-sulfanylpyridazin-3-one is sourced from PubChem (CID 172614557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).