2-(9-sulfanylnonyl)-1H-pyridazine-3,6-dione

C13H22N2O2S — CID 105344549

IUPAC2-(9-sulfanylnonyl)-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(CCCCCCCCCS)[nH]1
InChIInChI=1S/C13H22N2O2S/c16-12-8-9-13(17)15(14-12)10-6-4-2-1-3-5-7-11-18/h8-9,18H,1-7,10-11H2,(H,14,16)
InChIKeyLLOHIKORLDATJM-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.20
Rot. Bonds9

About 2-(9-sulfanylnonyl)-1H-pyridazine-3,6-dione

2-(9-sulfanylnonyl)-1H-pyridazine-3,6-dione (PubChem CID 105344549) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-(9-sulfanylnonyl)-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-(9-sulfanylnonyl)-1H-pyridazine-3,6-dione
PubChem CID105344549
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-(9-sulfanylnonyl)-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(CCCCCCCCCS)[nH]1
InChIInChI=1S/C13H22N2O2S/c16-12-8-9-13(17)15(14-12)10-6-4-2-1-3-5-7-11-18/h8-9,18H,1-7,10-11H2,(H,14,16)
InChIKeyLLOHIKORLDATJM-UHFFFAOYSA-N
XLogP2.20
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(9-sulfanylnonyl)-1H-pyridazine-3,6-dione?
The IUPAC name of 2-(9-sulfanylnonyl)-1H-pyridazine-3,6-dione (CID 105344549) is 2-(9-sulfanylnonyl)-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-(9-sulfanylnonyl)-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-(9-sulfanylnonyl)-1H-pyridazine-3,6-dione is O=c1ccc(=O)n(CCCCCCCCCS)[nH]1.
What is the InChIKey of 2-(9-sulfanylnonyl)-1H-pyridazine-3,6-dione?
The InChIKey is LLOHIKORLDATJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c16-12-8-9-13(17)15(14-12)10-6-4-2-1-3-5-7-11-18/h8-9,18H,1-7,10-11H2,(H,14,16).
What are the key properties of 2-(9-sulfanylnonyl)-1H-pyridazine-3,6-dione?
2-(9-sulfanylnonyl)-1H-pyridazine-3,6-dione has a molecular weight of 270.40 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-sulfanylnonyl)-1H-pyridazine-3,6-dione is sourced from PubChem (CID 105344549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).