5-dimethoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one

C8H13N2O5PS — CID 3042695

IUPAC5-dimethoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one
SMILESCOc1c(OP(=S)(OC)OC)cnn(C)c1=O
InChIInChI=1S/C8H13N2O5PS/c1-10-8(11)7(12-2)6(5-9-10)15-16(17,13-3)14-4/h5H,1-4H3
InChIKeyKDLATEWVDUMIOW-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.69
Rot. Bonds5

About 5-dimethoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one

5-dimethoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one (PubChem CID 3042695) has the molecular formula C8H13N2O5PS and a molecular weight of 280.24 g/mol. Its IUPAC name is 5-dimethoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-dimethoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one
PubChem CID3042695
Molecular FormulaC8H13N2O5PS
Molecular Weight280.24 g/mol
Exact Mass280.03
IUPAC Name5-dimethoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one
SMILESCOc1c(OP(=S)(OC)OC)cnn(C)c1=O
InChIInChI=1S/C8H13N2O5PS/c1-10-8(11)7(12-2)6(5-9-10)15-16(17,13-3)14-4/h5H,1-4H3
InChIKeyKDLATEWVDUMIOW-UHFFFAOYSA-N
XLogP0.69
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.69
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 5-dimethoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one?
The IUPAC name of 5-dimethoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one (CID 3042695) is 5-dimethoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one.
What is the SMILES notation for 5-dimethoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one?
The canonical SMILES for 5-dimethoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one is COc1c(OP(=S)(OC)OC)cnn(C)c1=O.
What is the InChIKey of 5-dimethoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one?
The InChIKey is KDLATEWVDUMIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2O5PS/c1-10-8(11)7(12-2)6(5-9-10)15-16(17,13-3)14-4/h5H,1-4H3.
What are the key properties of 5-dimethoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one?
5-dimethoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one has a molecular weight of 280.24 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dimethoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one is sourced from PubChem (CID 3042695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).