5-iodo-2-(2-methylsulfonylethyl)pyridazin-3-one

C7H9IN2O3S — CID 114553344

IUPAC5-iodo-2-(2-methylsulfonylethyl)pyridazin-3-one
SMILESCS(=O)(=O)CCn1ncc(I)cc1=O
InChIInChI=1S/C7H9IN2O3S/c1-14(12,13)3-2-10-7(11)4-6(8)5-9-10/h4-5H,2-3H2,1H3
InChIKeyHWHIRNGHPAHEKY-UHFFFAOYSA-N
MW328.13 g/mol
LogP-0.11
Rot. Bonds3

About 5-iodo-2-(2-methylsulfonylethyl)pyridazin-3-one

5-iodo-2-(2-methylsulfonylethyl)pyridazin-3-one (PubChem CID 114553344) has the molecular formula C7H9IN2O3S and a molecular weight of 328.13 g/mol. Its IUPAC name is 5-iodo-2-(2-methylsulfonylethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-(2-methylsulfonylethyl)pyridazin-3-one
PubChem CID114553344
Molecular FormulaC7H9IN2O3S
Molecular Weight328.13 g/mol
Exact Mass327.94
IUPAC Name5-iodo-2-(2-methylsulfonylethyl)pyridazin-3-one
SMILESCS(=O)(=O)CCn1ncc(I)cc1=O
InChIInChI=1S/C7H9IN2O3S/c1-14(12,13)3-2-10-7(11)4-6(8)5-9-10/h4-5H,2-3H2,1H3
InChIKeyHWHIRNGHPAHEKY-UHFFFAOYSA-N
XLogP-0.11
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Hydroxy-2-(2-methylsulfinylethyl)pyridazin-3-one
CID 57014562
5-Hydroxy-2-(2-methylsulfonylethyl)pyridazin-3-one
CID 57248244
3(2H)-Pyridazinone, 5-(ethylsulfonyl)-2-methyl-
CID 10943542
4-(ethylsulfonyl)-2-methylpyridazin-3(2H)-one
CID 13896257
5-Ethylsulfinyl-2-methylpyridazin-3-one
CID 14223003
5-Iodo-2-(2-propan-2-ylsulfonylethyl)pyridazin-3-one
CID 106728616
5-Iodo-2-(2-propylsulfonylethyl)pyridazin-3-one
CID 106728617
2-(2-Tert-butylsulfonylethyl)-5-iodopyridazin-3-one
CID 106728618
2-(3-Ethylsulfanylpropyl)-5-iodopyridazin-3-one
CID 114553356
5-Iodo-2-(2-methylsulfanylethyl)pyridazin-3-one
CID 114553472
2-(2-Ethylsulfonylethyl)-5-iodopyridazin-3-one
CID 114553491
2-(2-Ethylsulfanylethyl)-5-iodopyridazin-3-one
CID 114553502

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(2-methylsulfonylethyl)pyridazin-3-one?
The IUPAC name of 5-iodo-2-(2-methylsulfonylethyl)pyridazin-3-one (CID 114553344) is 5-iodo-2-(2-methylsulfonylethyl)pyridazin-3-one.
What is the SMILES notation for 5-iodo-2-(2-methylsulfonylethyl)pyridazin-3-one?
The canonical SMILES for 5-iodo-2-(2-methylsulfonylethyl)pyridazin-3-one is CS(=O)(=O)CCn1ncc(I)cc1=O.
What is the InChIKey of 5-iodo-2-(2-methylsulfonylethyl)pyridazin-3-one?
The InChIKey is HWHIRNGHPAHEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O3S/c1-14(12,13)3-2-10-7(11)4-6(8)5-9-10/h4-5H,2-3H2,1H3.
What are the key properties of 5-iodo-2-(2-methylsulfonylethyl)pyridazin-3-one?
5-iodo-2-(2-methylsulfonylethyl)pyridazin-3-one has a molecular weight of 328.13 g/mol, XLogP of -0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(2-methylsulfonylethyl)pyridazin-3-one is sourced from PubChem (CID 114553344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).