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

C9H13IN2O3S — CID 114553515

IUPAC2-(3-ethylsulfonylpropyl)-5-iodopyridazin-3-one
SMILESCCS(=O)(=O)CCCn1ncc(I)cc1=O
InChIInChI=1S/C9H13IN2O3S/c1-2-16(14,15)5-3-4-12-9(13)6-8(10)7-11-12/h6-7H,2-5H2,1H3
InChIKeyCBQCNHYKHCNOOQ-UHFFFAOYSA-N
MW356.19 g/mol
LogP0.67
Rot. Bonds5

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

2-(3-ethylsulfonylpropyl)-5-iodopyridazin-3-one (PubChem CID 114553515) has the molecular formula C9H13IN2O3S and a molecular weight of 356.19 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropyl)-5-iodopyridazin-3-one.

Molecular Properties

Compound Name2-(3-ethylsulfonylpropyl)-5-iodopyridazin-3-one
PubChem CID114553515
Molecular FormulaC9H13IN2O3S
Molecular Weight356.19 g/mol
Exact Mass355.97
IUPAC Name2-(3-ethylsulfonylpropyl)-5-iodopyridazin-3-one
SMILESCCS(=O)(=O)CCCn1ncc(I)cc1=O
InChIInChI=1S/C9H13IN2O3S/c1-2-16(14,15)5-3-4-12-9(13)6-8(10)7-11-12/h6-7H,2-5H2,1H3
InChIKeyCBQCNHYKHCNOOQ-UHFFFAOYSA-N
XLogP0.67
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 50.67
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

3(2H)-Pyridazinone, 5-(ethylsulfonyl)-2-methyl-
CID 10943542
5-Ethylsulfinyl-2-methylpyridazin-3-one
CID 14223003
5-Amino-2-(3-ethylsulfonylpropyl)pyridazin-3-one
CID 103218262
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-(3-methylsulfonylcyclohexyl)pyridazin-3-one
CID 113600162
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-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 2-(3-ethylsulfonylpropyl)-5-iodopyridazin-3-one?
The IUPAC name of 2-(3-ethylsulfonylpropyl)-5-iodopyridazin-3-one (CID 114553515) is 2-(3-ethylsulfonylpropyl)-5-iodopyridazin-3-one.
What is the SMILES notation for 2-(3-ethylsulfonylpropyl)-5-iodopyridazin-3-one?
The canonical SMILES for 2-(3-ethylsulfonylpropyl)-5-iodopyridazin-3-one is CCS(=O)(=O)CCCn1ncc(I)cc1=O.
What is the InChIKey of 2-(3-ethylsulfonylpropyl)-5-iodopyridazin-3-one?
The InChIKey is CBQCNHYKHCNOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O3S/c1-2-16(14,15)5-3-4-12-9(13)6-8(10)7-11-12/h6-7H,2-5H2,1H3.
What are the key properties of 2-(3-ethylsulfonylpropyl)-5-iodopyridazin-3-one?
2-(3-ethylsulfonylpropyl)-5-iodopyridazin-3-one has a molecular weight of 356.19 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylpropyl)-5-iodopyridazin-3-one is sourced from PubChem (CID 114553515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).