5-[bis(2-methylpropoxy)phosphinothioyloxy]-4-methoxy-2-methylpyridazin-3-one

C14H25N2O5PS — CID 3042710

IUPAC5-[bis(2-methylpropoxy)phosphinothioyloxy]-4-methoxy-2-methylpyridazin-3-one
SMILESCOc1c(OP(=S)(OCC(C)C)OCC(C)C)cnn(C)c1=O
InChIInChI=1S/C14H25N2O5PS/c1-10(2)8-19-22(23,20-9-11(3)4)21-12-7-15-16(5)14(17)13(12)18-6/h7,10-11H,8-9H2,1-6H3
InChIKeyKHXBZLLVTWGRPU-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.74
Rot. Bonds9

About 5-[bis(2-methylpropoxy)phosphinothioyloxy]-4-methoxy-2-methylpyridazin-3-one

5-[bis(2-methylpropoxy)phosphinothioyloxy]-4-methoxy-2-methylpyridazin-3-one (PubChem CID 3042710) has the molecular formula C14H25N2O5PS and a molecular weight of 364.40 g/mol. Its IUPAC name is 5-[bis(2-methylpropoxy)phosphinothioyloxy]-4-methoxy-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[bis(2-methylpropoxy)phosphinothioyloxy]-4-methoxy-2-methylpyridazin-3-one
PubChem CID3042710
Molecular FormulaC14H25N2O5PS
Molecular Weight364.40 g/mol
Exact Mass364.12
IUPAC Name5-[bis(2-methylpropoxy)phosphinothioyloxy]-4-methoxy-2-methylpyridazin-3-one
SMILESCOc1c(OP(=S)(OCC(C)C)OCC(C)C)cnn(C)c1=O
InChIInChI=1S/C14H25N2O5PS/c1-10(2)8-19-22(23,20-9-11(3)4)21-12-7-15-16(5)14(17)13(12)18-6/h7,10-11H,8-9H2,1-6H3
InChIKeyKHXBZLLVTWGRPU-UHFFFAOYSA-N
XLogP2.74
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-5-[(5-methoxy-1-methyl-6-oxopyridazin-4-yl)oxy-propan-2-yloxyphosphinothioyl]oxy-2-methylpyridazin-3-one
CID 3055905
4-[ethoxy(propan-2-yloxy)phosphinothioyl]oxy-5-methoxy-2-methylpyridazin-3-one
CID 3048934
7-methoxy-2-methyl-6-propan-2-yloxyphthalazin-1-one
CID 175748862
4-bromo-2-methyl-5-[[(2S)-1-(2-methylpropoxy)propan-2-yl]amino]pyridazin-3-one
CID 95624933
2-methoxy-1-(4-methoxy-1-methylpyrazol-5-yl)ethanol
CID 114643178
(E)-3-methoxy-2-(5-methoxy-1-methyl-6-oxopyridazin-4-yl)prop-2-enoic acid
CID 90386743
4-methoxy-1-(4-methoxy-1-methylpyrazol-5-yl)-3-methylbutan-1-one
CID 105132777
5-(3-chloro-2-methylpropyl)-4-methoxy-1-methylpyrazole
CID 114665520
1-(4-methoxy-1-methylpyrazol-5-yl)-2-propan-2-yloxyethanone
CID 105132749
1-(4-methoxy-1-methylpyrazol-5-yl)-2-methylbutan-1-amine
CID 114651682
disodium;2-methylpropoxy-dioxido-sulfanylidene-λ5-phosphane
CID 90022851
5-methoxy-2-methyl-4-(4-methylanilino)pyridazin-3-one
CID 102371058

Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-methylpropoxy)phosphinothioyloxy]-4-methoxy-2-methylpyridazin-3-one?
The IUPAC name of 5-[bis(2-methylpropoxy)phosphinothioyloxy]-4-methoxy-2-methylpyridazin-3-one (CID 3042710) is 5-[bis(2-methylpropoxy)phosphinothioyloxy]-4-methoxy-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[bis(2-methylpropoxy)phosphinothioyloxy]-4-methoxy-2-methylpyridazin-3-one?
The canonical SMILES for 5-[bis(2-methylpropoxy)phosphinothioyloxy]-4-methoxy-2-methylpyridazin-3-one is COc1c(OP(=S)(OCC(C)C)OCC(C)C)cnn(C)c1=O.
What is the InChIKey of 5-[bis(2-methylpropoxy)phosphinothioyloxy]-4-methoxy-2-methylpyridazin-3-one?
The InChIKey is KHXBZLLVTWGRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N2O5PS/c1-10(2)8-19-22(23,20-9-11(3)4)21-12-7-15-16(5)14(17)13(12)18-6/h7,10-11H,8-9H2,1-6H3.
What are the key properties of 5-[bis(2-methylpropoxy)phosphinothioyloxy]-4-methoxy-2-methylpyridazin-3-one?
5-[bis(2-methylpropoxy)phosphinothioyloxy]-4-methoxy-2-methylpyridazin-3-one has a molecular weight of 364.40 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-methylpropoxy)phosphinothioyloxy]-4-methoxy-2-methylpyridazin-3-one is sourced from PubChem (CID 3042710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).