2-butyl-6-(4-methoxyphenyl)-4-(sulfanylmethyl)pyridazin-3-one

C16H20N2O2S — CID 82447182

IUPAC2-butyl-6-(4-methoxyphenyl)-4-(sulfanylmethyl)pyridazin-3-one
SMILESCCCCn1nc(-c2ccc(OC)cc2)cc(CS)c1=O
InChIInChI=1S/C16H20N2O2S/c1-3-4-9-18-16(19)13(11-21)10-15(17-18)12-5-7-14(20-2)8-6-12/h5-8,10,21H,3-4,9,11H2,1-2H3
InChIKeyVRHOVANQGWZFGJ-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.15
Rot. Bonds6

About 2-butyl-6-(4-methoxyphenyl)-4-(sulfanylmethyl)pyridazin-3-one

2-butyl-6-(4-methoxyphenyl)-4-(sulfanylmethyl)pyridazin-3-one (PubChem CID 82447182) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-butyl-6-(4-methoxyphenyl)-4-(sulfanylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-butyl-6-(4-methoxyphenyl)-4-(sulfanylmethyl)pyridazin-3-one
PubChem CID82447182
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-butyl-6-(4-methoxyphenyl)-4-(sulfanylmethyl)pyridazin-3-one
SMILESCCCCn1nc(-c2ccc(OC)cc2)cc(CS)c1=O
InChIInChI=1S/C16H20N2O2S/c1-3-4-9-18-16(19)13(11-21)10-15(17-18)12-5-7-14(20-2)8-6-12/h5-8,10,21H,3-4,9,11H2,1-2H3
InChIKeyVRHOVANQGWZFGJ-UHFFFAOYSA-N
XLogP3.15
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.15
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 2-butyl-6-(4-methoxyphenyl)-4-(sulfanylmethyl)pyridazin-3-one?
The IUPAC name of 2-butyl-6-(4-methoxyphenyl)-4-(sulfanylmethyl)pyridazin-3-one (CID 82447182) is 2-butyl-6-(4-methoxyphenyl)-4-(sulfanylmethyl)pyridazin-3-one.
What is the SMILES notation for 2-butyl-6-(4-methoxyphenyl)-4-(sulfanylmethyl)pyridazin-3-one?
The canonical SMILES for 2-butyl-6-(4-methoxyphenyl)-4-(sulfanylmethyl)pyridazin-3-one is CCCCn1nc(-c2ccc(OC)cc2)cc(CS)c1=O.
What is the InChIKey of 2-butyl-6-(4-methoxyphenyl)-4-(sulfanylmethyl)pyridazin-3-one?
The InChIKey is VRHOVANQGWZFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-4-9-18-16(19)13(11-21)10-15(17-18)12-5-7-14(20-2)8-6-12/h5-8,10,21H,3-4,9,11H2,1-2H3.
What are the key properties of 2-butyl-6-(4-methoxyphenyl)-4-(sulfanylmethyl)pyridazin-3-one?
2-butyl-6-(4-methoxyphenyl)-4-(sulfanylmethyl)pyridazin-3-one has a molecular weight of 304.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(4-methoxyphenyl)-4-(sulfanylmethyl)pyridazin-3-one is sourced from PubChem (CID 82447182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).