3-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid

C8H15O6PS2 — CID 3032927

IUPAC3-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)SP(=S)(OC)OC
InChIInChI=1S/C8H15O6PS2/c1-4-14-8(11)6(5-7(9)10)17-15(16,12-2)13-3/h6H,4-5H2,1-3H3,(H,9,10)
InChIKeyFARGSBYVTRDSKX-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.64
Rot. Bonds8

About 3-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid

3-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid (PubChem CID 3032927) has the molecular formula C8H15O6PS2 and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid
PubChem CID3032927
Molecular FormulaC8H15O6PS2
Molecular Weight302.31 g/mol
Exact Mass302.00
IUPAC Name3-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)SP(=S)(OC)OC
InChIInChI=1S/C8H15O6PS2/c1-4-14-8(11)6(5-7(9)10)17-15(16,12-2)13-3/h6H,4-5H2,1-3H3,(H,9,10)
InChIKeyFARGSBYVTRDSKX-UHFFFAOYSA-N
XLogP1.64
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of 3-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid (CID 3032927) is 3-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for 3-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid is CCOC(=O)C(CC(=O)O)SP(=S)(OC)OC.
What is the InChIKey of 3-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid?
The InChIKey is FARGSBYVTRDSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O6PS2/c1-4-14-8(11)6(5-7(9)10)17-15(16,12-2)13-3/h6H,4-5H2,1-3H3,(H,9,10).
What are the key properties of 3-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid?
3-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid has a molecular weight of 302.31 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 3032927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).