2-(9-sulfanylnonyl)pyridazin-3-one

C13H22N2OS — CID 105344584

IUPAC2-(9-sulfanylnonyl)pyridazin-3-one
SMILESO=c1cccnn1CCCCCCCCCS
InChIInChI=1S/C13H22N2OS/c16-13-9-8-10-14-15(13)11-6-4-2-1-3-5-7-12-17/h8-10,17H,1-7,11-12H2
InChIKeyQEHKLLKJTZZSMO-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.90
Rot. Bonds9

About 2-(9-sulfanylnonyl)pyridazin-3-one

2-(9-sulfanylnonyl)pyridazin-3-one (PubChem CID 105344584) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-(9-sulfanylnonyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(9-sulfanylnonyl)pyridazin-3-one
PubChem CID105344584
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name2-(9-sulfanylnonyl)pyridazin-3-one
SMILESO=c1cccnn1CCCCCCCCCS
InChIInChI=1S/C13H22N2OS/c16-13-9-8-10-14-15(13)11-6-4-2-1-3-5-7-12-17/h8-10,17H,1-7,11-12H2
InChIKeyQEHKLLKJTZZSMO-UHFFFAOYSA-N
XLogP2.90
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
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)pyridazin-3-one?
The IUPAC name of 2-(9-sulfanylnonyl)pyridazin-3-one (CID 105344584) is 2-(9-sulfanylnonyl)pyridazin-3-one.
What is the SMILES notation for 2-(9-sulfanylnonyl)pyridazin-3-one?
The canonical SMILES for 2-(9-sulfanylnonyl)pyridazin-3-one is O=c1cccnn1CCCCCCCCCS.
What is the InChIKey of 2-(9-sulfanylnonyl)pyridazin-3-one?
The InChIKey is QEHKLLKJTZZSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c16-13-9-8-10-14-15(13)11-6-4-2-1-3-5-7-12-17/h8-10,17H,1-7,11-12H2.
What are the key properties of 2-(9-sulfanylnonyl)pyridazin-3-one?
2-(9-sulfanylnonyl)pyridazin-3-one has a molecular weight of 254.40 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-sulfanylnonyl)pyridazin-3-one is sourced from PubChem (CID 105344584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).