1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate

C9H17O6PS2 — CID 58041701

IUPAC1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate
SMILESCCOC(=O)C(CC(=O)OC)SP(=S)(CO)OC
InChIInChI=1S/C9H17O6PS2/c1-4-15-9(12)7(5-8(11)13-2)18-16(17,6-10)14-3/h7,10H,4-6H2,1-3H3
InChIKeyUAXACZLHQXGYID-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.12
Rot. Bonds8

About 1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate

1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate (PubChem CID 58041701) has the molecular formula C9H17O6PS2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate
PubChem CID58041701
Molecular FormulaC9H17O6PS2
Molecular Weight316.34 g/mol
Exact Mass316.02
IUPAC Name1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate
SMILESCCOC(=O)C(CC(=O)OC)SP(=S)(CO)OC
InChIInChI=1S/C9H17O6PS2/c1-4-15-9(12)7(5-8(11)13-2)18-16(17,6-10)14-3/h7,10H,4-6H2,1-3H3
InChIKeyUAXACZLHQXGYID-UHFFFAOYSA-N
XLogP1.12
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.12
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 1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate (CID 58041701) is 1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate is CCOC(=O)C(CC(=O)OC)SP(=S)(CO)OC.
What is the InChIKey of 1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate?
The InChIKey is UAXACZLHQXGYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O6PS2/c1-4-15-9(12)7(5-8(11)13-2)18-16(17,6-10)14-3/h7,10H,4-6H2,1-3H3.
What are the key properties of 1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate?
1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate has a molecular weight of 316.34 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 2-[hydroxymethyl(methoxy)phosphinothioyl]sulfanylbutanedioate is sourced from PubChem (CID 58041701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).