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

C12H21N2O5PS — CID 3042368

IUPAC5-dipropoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one
SMILESCCCOP(=S)(OCCC)Oc1cnn(C)c(=O)c1OC
InChIInChI=1S/C12H21N2O5PS/c1-5-7-17-20(21,18-8-6-2)19-10-9-13-14(3)12(15)11(10)16-4/h9H,5-8H2,1-4H3
InChIKeyGQLCFIDCYUDUIV-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.25
Rot. Bonds9

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

5-dipropoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one (PubChem CID 3042368) has the molecular formula C12H21N2O5PS and a molecular weight of 336.35 g/mol. Its IUPAC name is 5-dipropoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-dipropoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one
PubChem CID3042368
Molecular FormulaC12H21N2O5PS
Molecular Weight336.35 g/mol
Exact Mass336.09
IUPAC Name5-dipropoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one
SMILESCCCOP(=S)(OCCC)Oc1cnn(C)c(=O)c1OC
InChIInChI=1S/C12H21N2O5PS/c1-5-7-17-20(21,18-8-6-2)19-10-9-13-14(3)12(15)11(10)16-4/h9H,5-8H2,1-4H3
InChIKeyGQLCFIDCYUDUIV-UHFFFAOYSA-N
XLogP2.25
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.25
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-dipropoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one?
The IUPAC name of 5-dipropoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one (CID 3042368) is 5-dipropoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one.
What is the SMILES notation for 5-dipropoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one?
The canonical SMILES for 5-dipropoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one is CCCOP(=S)(OCCC)Oc1cnn(C)c(=O)c1OC.
What is the InChIKey of 5-dipropoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one?
The InChIKey is GQLCFIDCYUDUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O5PS/c1-5-7-17-20(21,18-8-6-2)19-10-9-13-14(3)12(15)11(10)16-4/h9H,5-8H2,1-4H3.
What are the key properties of 5-dipropoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one?
5-dipropoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one has a molecular weight of 336.35 g/mol, XLogP of 2.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dipropoxyphosphinothioyloxy-4-methoxy-2-methylpyridazin-3-one is sourced from PubChem (CID 3042368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).