2-(2-ethylsulfanylethyl)-5-piperidin-1-ylpyridazin-3-one

C13H21N3OS — CID 29085418

IUPAC2-(2-ethylsulfanylethyl)-5-piperidin-1-ylpyridazin-3-one
SMILESCCSCCn1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C13H21N3OS/c1-2-18-9-8-16-13(17)10-12(11-14-16)15-6-4-3-5-7-15/h10-11H,2-9H2,1H3
InChIKeyNRLWQPKARGTKRF-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.99
Rot. Bonds5

About 2-(2-ethylsulfanylethyl)-5-piperidin-1-ylpyridazin-3-one

2-(2-ethylsulfanylethyl)-5-piperidin-1-ylpyridazin-3-one (PubChem CID 29085418) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethyl)-5-piperidin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-(2-ethylsulfanylethyl)-5-piperidin-1-ylpyridazin-3-one
PubChem CID29085418
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-(2-ethylsulfanylethyl)-5-piperidin-1-ylpyridazin-3-one
SMILESCCSCCn1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C13H21N3OS/c1-2-18-9-8-16-13(17)10-12(11-14-16)15-6-4-3-5-7-15/h10-11H,2-9H2,1H3
InChIKeyNRLWQPKARGTKRF-UHFFFAOYSA-N
XLogP1.99
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylethyl)-5-piperidin-1-ylpyridazin-3-one?
The IUPAC name of 2-(2-ethylsulfanylethyl)-5-piperidin-1-ylpyridazin-3-one (CID 29085418) is 2-(2-ethylsulfanylethyl)-5-piperidin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-(2-ethylsulfanylethyl)-5-piperidin-1-ylpyridazin-3-one?
The canonical SMILES for 2-(2-ethylsulfanylethyl)-5-piperidin-1-ylpyridazin-3-one is CCSCCn1ncc(N2CCCCC2)cc1=O.
What is the InChIKey of 2-(2-ethylsulfanylethyl)-5-piperidin-1-ylpyridazin-3-one?
The InChIKey is NRLWQPKARGTKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-2-18-9-8-16-13(17)10-12(11-14-16)15-6-4-3-5-7-15/h10-11H,2-9H2,1H3.
What are the key properties of 2-(2-ethylsulfanylethyl)-5-piperidin-1-ylpyridazin-3-one?
2-(2-ethylsulfanylethyl)-5-piperidin-1-ylpyridazin-3-one has a molecular weight of 267.40 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethyl)-5-piperidin-1-ylpyridazin-3-one is sourced from PubChem (CID 29085418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).