2-butyl-5-[ethoxy(propan-2-yloxy)phosphinothioyl]oxy-4-methoxypyridazin-3-one

C14H25N2O5PS — CID 3055500

IUPAC2-butyl-5-[ethoxy(propan-2-yloxy)phosphinothioyl]oxy-4-methoxypyridazin-3-one
SMILESCCCCn1ncc(OP(=S)(OCC)OC(C)C)c(OC)c1=O
InChIInChI=1S/C14H25N2O5PS/c1-6-8-9-16-14(17)13(18-5)12(10-15-16)21-22(23,19-7-2)20-11(3)4/h10-11H,6-9H2,1-5H3
InChIKeyQGHYJZZMKDYXJR-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.12
Rot. Bonds10

About 2-butyl-5-[ethoxy(propan-2-yloxy)phosphinothioyl]oxy-4-methoxypyridazin-3-one

2-butyl-5-[ethoxy(propan-2-yloxy)phosphinothioyl]oxy-4-methoxypyridazin-3-one (PubChem CID 3055500) has the molecular formula C14H25N2O5PS and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-butyl-5-[ethoxy(propan-2-yloxy)phosphinothioyl]oxy-4-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-butyl-5-[ethoxy(propan-2-yloxy)phosphinothioyl]oxy-4-methoxypyridazin-3-one
PubChem CID3055500
Molecular FormulaC14H25N2O5PS
Molecular Weight364.40 g/mol
Exact Mass364.12
IUPAC Name2-butyl-5-[ethoxy(propan-2-yloxy)phosphinothioyl]oxy-4-methoxypyridazin-3-one
SMILESCCCCn1ncc(OP(=S)(OCC)OC(C)C)c(OC)c1=O
InChIInChI=1S/C14H25N2O5PS/c1-6-8-9-16-14(17)13(18-5)12(10-15-16)21-22(23,19-7-2)20-11(3)4/h10-11H,6-9H2,1-5H3
InChIKeyQGHYJZZMKDYXJR-UHFFFAOYSA-N
XLogP3.12
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[ethoxy(propan-2-yloxy)phosphinothioyl]oxy-4-methoxypyridazin-3-one?
The IUPAC name of 2-butyl-5-[ethoxy(propan-2-yloxy)phosphinothioyl]oxy-4-methoxypyridazin-3-one (CID 3055500) is 2-butyl-5-[ethoxy(propan-2-yloxy)phosphinothioyl]oxy-4-methoxypyridazin-3-one.
What is the SMILES notation for 2-butyl-5-[ethoxy(propan-2-yloxy)phosphinothioyl]oxy-4-methoxypyridazin-3-one?
The canonical SMILES for 2-butyl-5-[ethoxy(propan-2-yloxy)phosphinothioyl]oxy-4-methoxypyridazin-3-one is CCCCn1ncc(OP(=S)(OCC)OC(C)C)c(OC)c1=O.
What is the InChIKey of 2-butyl-5-[ethoxy(propan-2-yloxy)phosphinothioyl]oxy-4-methoxypyridazin-3-one?
The InChIKey is QGHYJZZMKDYXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N2O5PS/c1-6-8-9-16-14(17)13(18-5)12(10-15-16)21-22(23,19-7-2)20-11(3)4/h10-11H,6-9H2,1-5H3.
What are the key properties of 2-butyl-5-[ethoxy(propan-2-yloxy)phosphinothioyl]oxy-4-methoxypyridazin-3-one?
2-butyl-5-[ethoxy(propan-2-yloxy)phosphinothioyl]oxy-4-methoxypyridazin-3-one has a molecular weight of 364.40 g/mol, XLogP of 3.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[ethoxy(propan-2-yloxy)phosphinothioyl]oxy-4-methoxypyridazin-3-one is sourced from PubChem (CID 3055500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).