2-(4-methylsulfinylphenyl)-1H-indazol-3-one

C14H12N2O2S — CID 19805492

IUPAC2-(4-methylsulfinylphenyl)-1H-indazol-3-one
SMILESCS(=O)c1ccc(-n2[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C14H12N2O2S/c1-19(18)11-8-6-10(7-9-11)16-14(17)12-4-2-3-5-13(12)15-16/h2-9,15H,1H3
InChIKeyGDZHDDXGUGRDBU-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.06
Rot. Bonds2

About 2-(4-methylsulfinylphenyl)-1H-indazol-3-one

2-(4-methylsulfinylphenyl)-1H-indazol-3-one (PubChem CID 19805492) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(4-methylsulfinylphenyl)-1H-indazol-3-one.

Molecular Properties

Compound Name2-(4-methylsulfinylphenyl)-1H-indazol-3-one
PubChem CID19805492
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name2-(4-methylsulfinylphenyl)-1H-indazol-3-one
SMILESCS(=O)c1ccc(-n2[nH]c3ccccc3c2=O)cc1
InChIInChI=1S/C14H12N2O2S/c1-19(18)11-8-6-10(7-9-11)16-14(17)12-4-2-3-5-13(12)15-16/h2-9,15H,1H3
InChIKeyGDZHDDXGUGRDBU-UHFFFAOYSA-N
XLogP2.06
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methylsulfinylphenyl)-1H-indazol-3-one?
The IUPAC name of 2-(4-methylsulfinylphenyl)-1H-indazol-3-one (CID 19805492) is 2-(4-methylsulfinylphenyl)-1H-indazol-3-one.
What is the SMILES notation for 2-(4-methylsulfinylphenyl)-1H-indazol-3-one?
The canonical SMILES for 2-(4-methylsulfinylphenyl)-1H-indazol-3-one is CS(=O)c1ccc(-n2[nH]c3ccccc3c2=O)cc1.
What is the InChIKey of 2-(4-methylsulfinylphenyl)-1H-indazol-3-one?
The InChIKey is GDZHDDXGUGRDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-19(18)11-8-6-10(7-9-11)16-14(17)12-4-2-3-5-13(12)15-16/h2-9,15H,1H3.
What are the key properties of 2-(4-methylsulfinylphenyl)-1H-indazol-3-one?
2-(4-methylsulfinylphenyl)-1H-indazol-3-one has a molecular weight of 272.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfinylphenyl)-1H-indazol-3-one is sourced from PubChem (CID 19805492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).