4-methoxy-5-[methoxy(2-methylpropoxy)phosphinothioyl]oxy-2-methylpyridazin-3-one

C11H19N2O5PS — CID 3042364

IUPAC4-methoxy-5-[methoxy(2-methylpropoxy)phosphinothioyl]oxy-2-methylpyridazin-3-one
SMILESCOc1c(OP(=S)(OC)OCC(C)C)cnn(C)c1=O
InChIInChI=1S/C11H19N2O5PS/c1-8(2)7-17-19(20,16-5)18-9-6-12-13(3)11(14)10(9)15-4/h6,8H,7H2,1-5H3
InChIKeyMDKBXEBTYMPCCK-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.71
Rot. Bonds7

About 4-methoxy-5-[methoxy(2-methylpropoxy)phosphinothioyl]oxy-2-methylpyridazin-3-one

4-methoxy-5-[methoxy(2-methylpropoxy)phosphinothioyl]oxy-2-methylpyridazin-3-one (PubChem CID 3042364) has the molecular formula C11H19N2O5PS and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-methoxy-5-[methoxy(2-methylpropoxy)phosphinothioyl]oxy-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-methoxy-5-[methoxy(2-methylpropoxy)phosphinothioyl]oxy-2-methylpyridazin-3-one
PubChem CID3042364
Molecular FormulaC11H19N2O5PS
Molecular Weight322.32 g/mol
Exact Mass322.08
IUPAC Name4-methoxy-5-[methoxy(2-methylpropoxy)phosphinothioyl]oxy-2-methylpyridazin-3-one
SMILESCOc1c(OP(=S)(OC)OCC(C)C)cnn(C)c1=O
InChIInChI=1S/C11H19N2O5PS/c1-8(2)7-17-19(20,16-5)18-9-6-12-13(3)11(14)10(9)15-4/h6,8H,7H2,1-5H3
InChIKeyMDKBXEBTYMPCCK-UHFFFAOYSA-N
XLogP1.71
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.71
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 4-methoxy-5-[methoxy(2-methylpropoxy)phosphinothioyl]oxy-2-methylpyridazin-3-one?
The IUPAC name of 4-methoxy-5-[methoxy(2-methylpropoxy)phosphinothioyl]oxy-2-methylpyridazin-3-one (CID 3042364) is 4-methoxy-5-[methoxy(2-methylpropoxy)phosphinothioyl]oxy-2-methylpyridazin-3-one.
What is the SMILES notation for 4-methoxy-5-[methoxy(2-methylpropoxy)phosphinothioyl]oxy-2-methylpyridazin-3-one?
The canonical SMILES for 4-methoxy-5-[methoxy(2-methylpropoxy)phosphinothioyl]oxy-2-methylpyridazin-3-one is COc1c(OP(=S)(OC)OCC(C)C)cnn(C)c1=O.
What is the InChIKey of 4-methoxy-5-[methoxy(2-methylpropoxy)phosphinothioyl]oxy-2-methylpyridazin-3-one?
The InChIKey is MDKBXEBTYMPCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O5PS/c1-8(2)7-17-19(20,16-5)18-9-6-12-13(3)11(14)10(9)15-4/h6,8H,7H2,1-5H3.
What are the key properties of 4-methoxy-5-[methoxy(2-methylpropoxy)phosphinothioyl]oxy-2-methylpyridazin-3-one?
4-methoxy-5-[methoxy(2-methylpropoxy)phosphinothioyl]oxy-2-methylpyridazin-3-one has a molecular weight of 322.32 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-[methoxy(2-methylpropoxy)phosphinothioyl]oxy-2-methylpyridazin-3-one is sourced from PubChem (CID 3042364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).