6-methoxy-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one

C11H18N2O2S — CID 105062253

IUPAC6-methoxy-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one
SMILESCOc1ccc(=O)n(CCC(C)CCS)n1
InChIInChI=1S/C11H18N2O2S/c1-9(6-8-16)5-7-13-11(14)4-3-10(12-13)15-2/h3-4,9,16H,5-8H2,1-2H3
InChIKeyDQOJBSYATLPVDS-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.60
Rot. Bonds6

About 6-methoxy-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one

6-methoxy-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one (PubChem CID 105062253) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 6-methoxy-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one.

Molecular Properties

Compound Name6-methoxy-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one
PubChem CID105062253
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name6-methoxy-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one
SMILESCOc1ccc(=O)n(CCC(C)CCS)n1
InChIInChI=1S/C11H18N2O2S/c1-9(6-8-16)5-7-13-11(14)4-3-10(12-13)15-2/h3-4,9,16H,5-8H2,1-2H3
InChIKeyDQOJBSYATLPVDS-UHFFFAOYSA-N
XLogP1.60
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one?
The IUPAC name of 6-methoxy-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one (CID 105062253) is 6-methoxy-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one.
What is the SMILES notation for 6-methoxy-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one?
The canonical SMILES for 6-methoxy-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one is COc1ccc(=O)n(CCC(C)CCS)n1.
What is the InChIKey of 6-methoxy-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one?
The InChIKey is DQOJBSYATLPVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-9(6-8-16)5-7-13-11(14)4-3-10(12-13)15-2/h3-4,9,16H,5-8H2,1-2H3.
What are the key properties of 6-methoxy-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one?
6-methoxy-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one has a molecular weight of 242.34 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one is sourced from PubChem (CID 105062253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).