Butanedioic acid, ((dimethoxyphosphinothioyl)thio)-, monoethyl ester

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
MW302.30 g/mol
LogP1.70
Rot. Bonds9

About Butanedioic acid, ((dimethoxyphosphinothioyl)thio)-, monoethyl ester

Butanedioic acid, ((dimethoxyphosphinothioyl)thio)-, monoethyl ester (PubChem CID 3032927) has the molecular formula C8H15O6PS2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 3-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound NameButanedioic acid, ((dimethoxyphosphinothioyl)thio)-, monoethyl ester
PubChem CID3032927
Molecular FormulaC8H15O6PS2
Molecular Weight302.30 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
XLogP1.70
TPSA139.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms17
Complexity313

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
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 Butanedioic acid, ((dimethoxyphosphinothioyl)thio)-, monoethyl ester?
The IUPAC name of Butanedioic acid, ((dimethoxyphosphinothioyl)thio)-, monoethyl ester (CID 3032927) is 3-dimethoxyphosphinothioylsulfanyl-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for Butanedioic acid, ((dimethoxyphosphinothioyl)thio)-, monoethyl ester?
The canonical SMILES for Butanedioic acid, ((dimethoxyphosphinothioyl)thio)-, monoethyl ester is CCOC(=O)C(CC(=O)O)SP(=S)(OC)OC.
What is the InChIKey of Butanedioic acid, ((dimethoxyphosphinothioyl)thio)-, monoethyl ester?
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 Butanedioic acid, ((dimethoxyphosphinothioyl)thio)-, monoethyl ester?
Butanedioic acid, ((dimethoxyphosphinothioyl)thio)-, monoethyl ester has a molecular weight of 302.30 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Butanedioic acid, ((dimethoxyphosphinothioyl)thio)-, monoethyl ester is sourced from PubChem (CID 3032927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).