2-(2-ethylsulfonylethyl)-5-iodopyridazin-3-one

C8H11IN2O3S — CID 114553491

IUPAC2-(2-ethylsulfonylethyl)-5-iodopyridazin-3-one
SMILESCCS(=O)(=O)CCn1ncc(I)cc1=O
InChIInChI=1S/C8H11IN2O3S/c1-2-15(13,14)4-3-11-8(12)5-7(9)6-10-11/h5-6H,2-4H2,1H3
InChIKeyHXDVFJUZCCJQQR-UHFFFAOYSA-N
MW342.16 g/mol
LogP0.28
Rot. Bonds4

About 2-(2-ethylsulfonylethyl)-5-iodopyridazin-3-one

2-(2-ethylsulfonylethyl)-5-iodopyridazin-3-one (PubChem CID 114553491) has the molecular formula C8H11IN2O3S and a molecular weight of 342.16 g/mol. Its IUPAC name is 2-(2-ethylsulfonylethyl)-5-iodopyridazin-3-one.

Molecular Properties

Compound Name2-(2-ethylsulfonylethyl)-5-iodopyridazin-3-one
PubChem CID114553491
Molecular FormulaC8H11IN2O3S
Molecular Weight342.16 g/mol
Exact Mass341.95
IUPAC Name2-(2-ethylsulfonylethyl)-5-iodopyridazin-3-one
SMILESCCS(=O)(=O)CCn1ncc(I)cc1=O
InChIInChI=1S/C8H11IN2O3S/c1-2-15(13,14)4-3-11-8(12)5-7(9)6-10-11/h5-6H,2-4H2,1H3
InChIKeyHXDVFJUZCCJQQR-UHFFFAOYSA-N
XLogP0.28
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 50.28
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

2-Ethyl-6-ethylsulfonyl-3(2H)-pyridazinone
CID 566002
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
5-Iodo-2-(2-methylsulfonylethyl)pyridazin-3-one
CID 114553344
2-(3-Ethylsulfanylpropyl)-5-iodopyridazin-3-one
CID 114553356
5-Iodo-2-(2-methylsulfanylethyl)pyridazin-3-one
CID 114553472
2-(2-Ethylsulfanylethyl)-5-iodopyridazin-3-one
CID 114553502
2-(3-Ethylsulfonylpropyl)-5-iodopyridazin-3-one
CID 114553515

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylethyl)-5-iodopyridazin-3-one?
The IUPAC name of 2-(2-ethylsulfonylethyl)-5-iodopyridazin-3-one (CID 114553491) is 2-(2-ethylsulfonylethyl)-5-iodopyridazin-3-one.
What is the SMILES notation for 2-(2-ethylsulfonylethyl)-5-iodopyridazin-3-one?
The canonical SMILES for 2-(2-ethylsulfonylethyl)-5-iodopyridazin-3-one is CCS(=O)(=O)CCn1ncc(I)cc1=O.
What is the InChIKey of 2-(2-ethylsulfonylethyl)-5-iodopyridazin-3-one?
The InChIKey is HXDVFJUZCCJQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O3S/c1-2-15(13,14)4-3-11-8(12)5-7(9)6-10-11/h5-6H,2-4H2,1H3.
What are the key properties of 2-(2-ethylsulfonylethyl)-5-iodopyridazin-3-one?
2-(2-ethylsulfonylethyl)-5-iodopyridazin-3-one has a molecular weight of 342.16 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylethyl)-5-iodopyridazin-3-one is sourced from PubChem (CID 114553491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).