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

C7H9IN2OS — CID 114553472

IUPAC5-iodo-2-(2-methylsulfanylethyl)pyridazin-3-one
SMILESCSCCn1ncc(I)cc1=O
InChIInChI=1S/C7H9IN2OS/c1-12-3-2-10-7(11)4-6(8)5-9-10/h4-5H,2-3H2,1H3
InChIKeyHCEDZCFYERVAJR-UHFFFAOYSA-N
MW296.13 g/mol
LogP1.21
Rot. Bonds3

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

5-iodo-2-(2-methylsulfanylethyl)pyridazin-3-one (PubChem CID 114553472) has the molecular formula C7H9IN2OS and a molecular weight of 296.13 g/mol. Its IUPAC name is 5-iodo-2-(2-methylsulfanylethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-(2-methylsulfanylethyl)pyridazin-3-one
PubChem CID114553472
Molecular FormulaC7H9IN2OS
Molecular Weight296.13 g/mol
Exact Mass295.95
IUPAC Name5-iodo-2-(2-methylsulfanylethyl)pyridazin-3-one
SMILESCSCCn1ncc(I)cc1=O
InChIInChI=1S/C7H9IN2OS/c1-12-3-2-10-7(11)4-6(8)5-9-10/h4-5H,2-3H2,1H3
InChIKeyHCEDZCFYERVAJR-UHFFFAOYSA-N
XLogP1.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Iodo-2-[2-(trifluoromethylsulfanyl)ethyl]pyridazin-3-one
CID 114553593
5-Hydroxy-2-(2-methylsulfanylethyl)pyridazin-3-one
CID 57170722
2-Methyl-5-methylsulfanylpyridazin-3-one
CID 155091789
2-Ethyl-5-sulfanylpyridazin-3-one
CID 167137932
5-Ethylsulfanyl-2-methylpyridazin-3-one
CID 13896261
5-Methyl-2-(2-sulfanylethyl)pyridazin-3-one
CID 106549197
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
2-Ethyl-5-iodopyridazin-3-one
CID 114553373

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(2-methylsulfanylethyl)pyridazin-3-one?
The IUPAC name of 5-iodo-2-(2-methylsulfanylethyl)pyridazin-3-one (CID 114553472) is 5-iodo-2-(2-methylsulfanylethyl)pyridazin-3-one.
What is the SMILES notation for 5-iodo-2-(2-methylsulfanylethyl)pyridazin-3-one?
The canonical SMILES for 5-iodo-2-(2-methylsulfanylethyl)pyridazin-3-one is CSCCn1ncc(I)cc1=O.
What is the InChIKey of 5-iodo-2-(2-methylsulfanylethyl)pyridazin-3-one?
The InChIKey is HCEDZCFYERVAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2OS/c1-12-3-2-10-7(11)4-6(8)5-9-10/h4-5H,2-3H2,1H3.
What are the key properties of 5-iodo-2-(2-methylsulfanylethyl)pyridazin-3-one?
5-iodo-2-(2-methylsulfanylethyl)pyridazin-3-one has a molecular weight of 296.13 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(2-methylsulfanylethyl)pyridazin-3-one is sourced from PubChem (CID 114553472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).