2-(3-ethylsulfanylpropyl)-1H-pyridazine-3,6-dione

C9H14N2O2S — CID 104863707

IUPAC2-(3-ethylsulfanylpropyl)-1H-pyridazine-3,6-dione
SMILESCCSCCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C9H14N2O2S/c1-2-14-7-3-6-11-9(13)5-4-8(12)10-11/h4-5H,2-3,6-7H2,1H3,(H,10,12)
InChIKeyWCNDQMVVZUVHOA-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.68
Rot. Bonds5

About 2-(3-ethylsulfanylpropyl)-1H-pyridazine-3,6-dione

2-(3-ethylsulfanylpropyl)-1H-pyridazine-3,6-dione (PubChem CID 104863707) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-(3-ethylsulfanylpropyl)-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-(3-ethylsulfanylpropyl)-1H-pyridazine-3,6-dione
PubChem CID104863707
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name2-(3-ethylsulfanylpropyl)-1H-pyridazine-3,6-dione
SMILESCCSCCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C9H14N2O2S/c1-2-14-7-3-6-11-9(13)5-4-8(12)10-11/h4-5H,2-3,6-7H2,1H3,(H,10,12)
InChIKeyWCNDQMVVZUVHOA-UHFFFAOYSA-N
XLogP0.68
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-ethylsulfanylpropyl)-1H-pyridazine-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylpropyl)-1H-pyridazine-3,6-dione?
The IUPAC name of 2-(3-ethylsulfanylpropyl)-1H-pyridazine-3,6-dione (CID 104863707) is 2-(3-ethylsulfanylpropyl)-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-(3-ethylsulfanylpropyl)-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-(3-ethylsulfanylpropyl)-1H-pyridazine-3,6-dione is CCSCCCn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-(3-ethylsulfanylpropyl)-1H-pyridazine-3,6-dione?
The InChIKey is WCNDQMVVZUVHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-2-14-7-3-6-11-9(13)5-4-8(12)10-11/h4-5H,2-3,6-7H2,1H3,(H,10,12).
What are the key properties of 2-(3-ethylsulfanylpropyl)-1H-pyridazine-3,6-dione?
2-(3-ethylsulfanylpropyl)-1H-pyridazine-3,6-dione has a molecular weight of 214.29 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylpropyl)-1H-pyridazine-3,6-dione is sourced from PubChem (CID 104863707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).