2-(3-ethylsulfanylpropyl)pyridazin-3-one

C9H14N2OS — CID 104863719

IUPAC2-(3-ethylsulfanylpropyl)pyridazin-3-one
SMILESCCSCCCn1ncccc1=O
InChIInChI=1S/C9H14N2OS/c1-2-13-8-4-7-11-9(12)5-3-6-10-11/h3,5-6H,2,4,7-8H2,1H3
InChIKeyLJNCUFQNELUSDN-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.39
Rot. Bonds5

About 2-(3-ethylsulfanylpropyl)pyridazin-3-one

2-(3-ethylsulfanylpropyl)pyridazin-3-one (PubChem CID 104863719) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-(3-ethylsulfanylpropyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(3-ethylsulfanylpropyl)pyridazin-3-one
PubChem CID104863719
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name2-(3-ethylsulfanylpropyl)pyridazin-3-one
SMILESCCSCCCn1ncccc1=O
InChIInChI=1S/C9H14N2OS/c1-2-13-8-4-7-11-9(12)5-3-6-10-11/h3,5-6H,2,4,7-8H2,1H3
InChIKeyLJNCUFQNELUSDN-UHFFFAOYSA-N
XLogP1.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Ethylsulfanyl-2-methylpyridazin-3-one
CID 13896261
2-(2-Sulfanylethyl)pyridazin-3-one
CID 80021917
2-(5-Sulfanylpentyl)pyridazin-3-one
CID 80022211
2-(2,2-Dimethyl-3-sulfanylpropyl)pyridazin-3-one
CID 80022212
2-[2-(Sulfanylmethyl)butyl]pyridazin-3-one
CID 80022214
2-(2-Methyl-3-sulfanylpropyl)pyridazin-3-one
CID 80022315
2-(4-Sulfanylbut-2-enyl)pyridazin-3-one
CID 80022411
2-(3-Sulfanylpropyl)pyridazin-3-one
CID 80022412
2-(4-Sulfanylbutyl)pyridazin-3-one
CID 80022515
2-[2-(2-Methylpropylsulfanyl)ethyl]pyridazin-3-one
CID 99844122
2-[2-(Sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103073970
2-(3-Ethylsulfanylpropyl)-6-methylpyridazin-3-one
CID 103698335

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylpropyl)pyridazin-3-one?
The IUPAC name of 2-(3-ethylsulfanylpropyl)pyridazin-3-one (CID 104863719) is 2-(3-ethylsulfanylpropyl)pyridazin-3-one.
What is the SMILES notation for 2-(3-ethylsulfanylpropyl)pyridazin-3-one?
The canonical SMILES for 2-(3-ethylsulfanylpropyl)pyridazin-3-one is CCSCCCn1ncccc1=O.
What is the InChIKey of 2-(3-ethylsulfanylpropyl)pyridazin-3-one?
The InChIKey is LJNCUFQNELUSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-2-13-8-4-7-11-9(12)5-3-6-10-11/h3,5-6H,2,4,7-8H2,1H3.
What are the key properties of 2-(3-ethylsulfanylpropyl)pyridazin-3-one?
2-(3-ethylsulfanylpropyl)pyridazin-3-one has a molecular weight of 198.29 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylpropyl)pyridazin-3-one is sourced from PubChem (CID 104863719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).