2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one

C11H11FN2O3S — CID 83805826

IUPAC2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one
SMILESO=c1c2ccc(F)cc2[nH]n1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H11FN2O3S/c12-7-1-2-9-10(5-7)13-14(11(9)15)8-3-4-18(16,17)6-8/h1-2,5,8,13H,3-4,6H2
InChIKeySEAMKACRTHINGE-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.83
Rot. Bonds1

About 2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one

2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one (PubChem CID 83805826) has the molecular formula C11H11FN2O3S and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one
PubChem CID83805826
Molecular FormulaC11H11FN2O3S
Molecular Weight270.28 g/mol
Exact Mass270.05
IUPAC Name2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one
SMILESO=c1c2ccc(F)cc2[nH]n1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H11FN2O3S/c12-7-1-2-9-10(5-7)13-14(11(9)15)8-3-4-18(16,17)6-8/h1-2,5,8,13H,3-4,6H2
InChIKeySEAMKACRTHINGE-UHFFFAOYSA-N
XLogP0.83
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one (CID 83805826) is 2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one is O=c1c2ccc(F)cc2[nH]n1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one?
The InChIKey is SEAMKACRTHINGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O3S/c12-7-1-2-9-10(5-7)13-14(11(9)15)8-3-4-18(16,17)6-8/h1-2,5,8,13H,3-4,6H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one?
2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one has a molecular weight of 270.28 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one is sourced from PubChem (CID 83805826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).