2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate

C9H19O5PS — CID 118263162

IUPAC2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate
SMILESCOP(=O)(OC)SCCOC(=O)C(C)(C)C
InChIInChI=1S/C9H19O5PS/c1-9(2,3)8(10)14-6-7-16-15(11,12-4)13-5/h6-7H2,1-5H3
InChIKeyDXPYJOYZGAVUOV-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.71
Rot. Bonds6

About 2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate

2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate (PubChem CID 118263162) has the molecular formula C9H19O5PS and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate
PubChem CID118263162
Molecular FormulaC9H19O5PS
Molecular Weight270.29 g/mol
Exact Mass270.07
IUPAC Name2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate
SMILESCOP(=O)(OC)SCCOC(=O)C(C)(C)C
InChIInChI=1S/C9H19O5PS/c1-9(2,3)8(10)14-6-7-16-15(11,12-4)13-5/h6-7H2,1-5H3
InChIKeyDXPYJOYZGAVUOV-UHFFFAOYSA-N
XLogP2.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate 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 2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate (CID 118263162) is 2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate is COP(=O)(OC)SCCOC(=O)C(C)(C)C.
What is the InChIKey of 2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate?
The InChIKey is DXPYJOYZGAVUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O5PS/c1-9(2,3)8(10)14-6-7-16-15(11,12-4)13-5/h6-7H2,1-5H3.
What are the key properties of 2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate?
2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate has a molecular weight of 270.29 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118263162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).