diethyl 2-ethyl-2-phenylsulfanylpropanedioate

C15H20O4S — CID 3016383

IUPACdiethyl 2-ethyl-2-phenylsulfanylpropanedioate
SMILESCCOC(=O)C(CC)(Sc1ccccc1)C(=O)OCC
InChIInChI=1S/C15H20O4S/c1-4-15(13(16)18-5-2,14(17)19-6-3)20-12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
InChIKeyMCHPGTVLOOEBQY-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.05
Rot. Bonds7

About diethyl 2-ethyl-2-phenylsulfanylpropanedioate

diethyl 2-ethyl-2-phenylsulfanylpropanedioate (PubChem CID 3016383) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is diethyl 2-ethyl-2-phenylsulfanylpropanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-phenylsulfanylpropanedioate
PubChem CID3016383
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Namediethyl 2-ethyl-2-phenylsulfanylpropanedioate
SMILESCCOC(=O)C(CC)(Sc1ccccc1)C(=O)OCC
InChIInChI=1S/C15H20O4S/c1-4-15(13(16)18-5-2,14(17)19-6-3)20-12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
InChIKeyMCHPGTVLOOEBQY-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-ethyl-2-phenylsulfanylpropanedioate 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 diethyl 2-ethyl-2-phenylsulfanylpropanedioate?
The IUPAC name of diethyl 2-ethyl-2-phenylsulfanylpropanedioate (CID 3016383) is diethyl 2-ethyl-2-phenylsulfanylpropanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-phenylsulfanylpropanedioate?
The canonical SMILES for diethyl 2-ethyl-2-phenylsulfanylpropanedioate is CCOC(=O)C(CC)(Sc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-2-phenylsulfanylpropanedioate?
The InChIKey is MCHPGTVLOOEBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-4-15(13(16)18-5-2,14(17)19-6-3)20-12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3.
What are the key properties of diethyl 2-ethyl-2-phenylsulfanylpropanedioate?
diethyl 2-ethyl-2-phenylsulfanylpropanedioate has a molecular weight of 296.39 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-2-phenylsulfanylpropanedioate is sourced from PubChem (CID 3016383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).