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

C8H11IN2OS — CID 114553571

IUPAC5-iodo-2-(3-methylsulfanylpropyl)pyridazin-3-one
SMILESCSCCCn1ncc(I)cc1=O
InChIInChI=1S/C8H11IN2OS/c1-13-4-2-3-11-8(12)5-7(9)6-10-11/h5-6H,2-4H2,1H3
InChIKeyDZEREBGHUZHLRC-UHFFFAOYSA-N
MW310.16 g/mol
LogP1.60
Rot. Bonds4

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

5-iodo-2-(3-methylsulfanylpropyl)pyridazin-3-one (PubChem CID 114553571) has the molecular formula C8H11IN2OS and a molecular weight of 310.16 g/mol. Its IUPAC name is 5-iodo-2-(3-methylsulfanylpropyl)pyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-(3-methylsulfanylpropyl)pyridazin-3-one
PubChem CID114553571
Molecular FormulaC8H11IN2OS
Molecular Weight310.16 g/mol
Exact Mass309.96
IUPAC Name5-iodo-2-(3-methylsulfanylpropyl)pyridazin-3-one
SMILESCSCCCn1ncc(I)cc1=O
InChIInChI=1S/C8H11IN2OS/c1-13-4-2-3-11-8(12)5-7(9)6-10-11/h5-6H,2-4H2,1H3
InChIKeyDZEREBGHUZHLRC-UHFFFAOYSA-N
XLogP1.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Iodo-2-[2-(trifluoromethylsulfanyl)ethyl]pyridazin-3-one
CID 114553593
2-Methyl-5-methylsulfanylpyridazin-3-one
CID 155091789
5-Ethylsulfanyl-2-methylpyridazin-3-one
CID 13896261
2-(3-Ethylsulfanylpropyl)pyridazin-3-one
CID 104863719
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-Butyl-5-iodopyridazin-3-one
CID 114553313
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

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(3-methylsulfanylpropyl)pyridazin-3-one?
The IUPAC name of 5-iodo-2-(3-methylsulfanylpropyl)pyridazin-3-one (CID 114553571) is 5-iodo-2-(3-methylsulfanylpropyl)pyridazin-3-one.
What is the SMILES notation for 5-iodo-2-(3-methylsulfanylpropyl)pyridazin-3-one?
The canonical SMILES for 5-iodo-2-(3-methylsulfanylpropyl)pyridazin-3-one is CSCCCn1ncc(I)cc1=O.
What is the InChIKey of 5-iodo-2-(3-methylsulfanylpropyl)pyridazin-3-one?
The InChIKey is DZEREBGHUZHLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2OS/c1-13-4-2-3-11-8(12)5-7(9)6-10-11/h5-6H,2-4H2,1H3.
What are the key properties of 5-iodo-2-(3-methylsulfanylpropyl)pyridazin-3-one?
5-iodo-2-(3-methylsulfanylpropyl)pyridazin-3-one has a molecular weight of 310.16 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(3-methylsulfanylpropyl)pyridazin-3-one is sourced from PubChem (CID 114553571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).