alpha-Glutarate malathion

C13H25O6PS2 — CID 89189

IUPACdiethyl 2-diethoxyphosphinothioylsulfanylpentanedioate
SMILESCCOC(=O)CCC(C(=O)OCC)SP(=S)(OCC)OCC
InChIInChI=1S/C13H25O6PS2/c1-5-16-12(14)10-9-11(13(15)17-6-2)22-20(21,18-7-3)19-8-4/h11H,5-10H2,1-4H3
InChIKeyAZCYCJZIXYBDLT-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.20
Rot. Bonds14

About alpha-Glutarate malathion

alpha-Glutarate malathion (PubChem CID 89189) has the molecular formula C13H25O6PS2 and a molecular weight of 372.40 g/mol. Its IUPAC name is diethyl 2-diethoxyphosphinothioylsulfanylpentanedioate.

Molecular Properties

Compound Namealpha-Glutarate malathion
PubChem CID89189
Molecular FormulaC13H25O6PS2
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Namediethyl 2-diethoxyphosphinothioylsulfanylpentanedioate
SMILESCCOC(=O)CCC(C(=O)OCC)SP(=S)(OCC)OCC
InChIInChI=1S/C13H25O6PS2/c1-5-16-12(14)10-9-11(13(15)17-6-2)22-20(21,18-7-3)19-8-4/h11H,5-10H2,1-4H3
InChIKeyAZCYCJZIXYBDLT-UHFFFAOYSA-N
XLogP3.20
TPSA128.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms22
Complexity381

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.20
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 alpha-Glutarate malathion?
The IUPAC name of alpha-Glutarate malathion (CID 89189) is diethyl 2-diethoxyphosphinothioylsulfanylpentanedioate.
What is the SMILES notation for alpha-Glutarate malathion?
The canonical SMILES for alpha-Glutarate malathion is CCOC(=O)CCC(C(=O)OCC)SP(=S)(OCC)OCC.
What is the InChIKey of alpha-Glutarate malathion?
The InChIKey is AZCYCJZIXYBDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O6PS2/c1-5-16-12(14)10-9-11(13(15)17-6-2)22-20(21,18-7-3)19-8-4/h11H,5-10H2,1-4H3.
What are the key properties of alpha-Glutarate malathion?
alpha-Glutarate malathion has a molecular weight of 372.40 g/mol, XLogP of 3.20, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for alpha-Glutarate malathion is sourced from PubChem (CID 89189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).