methyl 2-diethoxyphosphorylsulfanylacetate

C7H15O5PS — CID 121232781

IUPACmethyl 2-diethoxyphosphorylsulfanylacetate
SMILESCCOP(=O)(OCC)SCC(=O)OC
InChIInChI=1S/C7H15O5PS/c1-4-11-13(9,12-5-2)14-6-7(8)10-3/h4-6H2,1-3H3
InChIKeySVZYOXFOOGVRFD-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.07
Rot. Bonds7

About methyl 2-diethoxyphosphorylsulfanylacetate

methyl 2-diethoxyphosphorylsulfanylacetate (PubChem CID 121232781) has the molecular formula C7H15O5PS and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl 2-diethoxyphosphorylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2-diethoxyphosphorylsulfanylacetate
PubChem CID121232781
Molecular FormulaC7H15O5PS
Molecular Weight242.23 g/mol
Exact Mass242.04
IUPAC Namemethyl 2-diethoxyphosphorylsulfanylacetate
SMILESCCOP(=O)(OCC)SCC(=O)OC
InChIInChI=1S/C7H15O5PS/c1-4-11-13(9,12-5-2)14-6-7(8)10-3/h4-6H2,1-3H3
InChIKeySVZYOXFOOGVRFD-UHFFFAOYSA-N
XLogP2.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-diethoxyphosphorylsulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-diethoxyphosphorylsulfanylacetate?
The IUPAC name of methyl 2-diethoxyphosphorylsulfanylacetate (CID 121232781) is methyl 2-diethoxyphosphorylsulfanylacetate.
What is the SMILES notation for methyl 2-diethoxyphosphorylsulfanylacetate?
The canonical SMILES for methyl 2-diethoxyphosphorylsulfanylacetate is CCOP(=O)(OCC)SCC(=O)OC.
What is the InChIKey of methyl 2-diethoxyphosphorylsulfanylacetate?
The InChIKey is SVZYOXFOOGVRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O5PS/c1-4-11-13(9,12-5-2)14-6-7(8)10-3/h4-6H2,1-3H3.
What are the key properties of methyl 2-diethoxyphosphorylsulfanylacetate?
methyl 2-diethoxyphosphorylsulfanylacetate has a molecular weight of 242.23 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diethoxyphosphorylsulfanylacetate is sourced from PubChem (CID 121232781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).