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

C15H27N3OS — CID 105344681

IUPAC5-(dimethylamino)-2-(9-sulfanylnonyl)pyridazin-3-one
SMILESCN(C)c1cnn(CCCCCCCCCS)c(=O)c1
InChIInChI=1S/C15H27N3OS/c1-17(2)14-12-15(19)18(16-13-14)10-8-6-4-3-5-7-9-11-20/h12-13,20H,3-11H2,1-2H3
InChIKeyBRDNIZHYYQMFKS-UHFFFAOYSA-N
MW297.47 g/mol
LogP2.97
Rot. Bonds10

About 5-(dimethylamino)-2-(9-sulfanylnonyl)pyridazin-3-one

5-(dimethylamino)-2-(9-sulfanylnonyl)pyridazin-3-one (PubChem CID 105344681) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is 5-(dimethylamino)-2-(9-sulfanylnonyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(dimethylamino)-2-(9-sulfanylnonyl)pyridazin-3-one
PubChem CID105344681
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC Name5-(dimethylamino)-2-(9-sulfanylnonyl)pyridazin-3-one
SMILESCN(C)c1cnn(CCCCCCCCCS)c(=O)c1
InChIInChI=1S/C15H27N3OS/c1-17(2)14-12-15(19)18(16-13-14)10-8-6-4-3-5-7-9-11-20/h12-13,20H,3-11H2,1-2H3
InChIKeyBRDNIZHYYQMFKS-UHFFFAOYSA-N
XLogP2.97
TPSA38.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(dimethylamino)-2-(9-sulfanylnonyl)pyridazin-3-one?
The IUPAC name of 5-(dimethylamino)-2-(9-sulfanylnonyl)pyridazin-3-one (CID 105344681) is 5-(dimethylamino)-2-(9-sulfanylnonyl)pyridazin-3-one.
What is the SMILES notation for 5-(dimethylamino)-2-(9-sulfanylnonyl)pyridazin-3-one?
The canonical SMILES for 5-(dimethylamino)-2-(9-sulfanylnonyl)pyridazin-3-one is CN(C)c1cnn(CCCCCCCCCS)c(=O)c1.
What is the InChIKey of 5-(dimethylamino)-2-(9-sulfanylnonyl)pyridazin-3-one?
The InChIKey is BRDNIZHYYQMFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-17(2)14-12-15(19)18(16-13-14)10-8-6-4-3-5-7-9-11-20/h12-13,20H,3-11H2,1-2H3.
What are the key properties of 5-(dimethylamino)-2-(9-sulfanylnonyl)pyridazin-3-one?
5-(dimethylamino)-2-(9-sulfanylnonyl)pyridazin-3-one has a molecular weight of 297.47 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-(9-sulfanylnonyl)pyridazin-3-one is sourced from PubChem (CID 105344681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).