diethyl 2-[2-(4-methylphenyl)sulfanylethyl]-3-oxobutanedioate

C17H22O5S — CID 13142861

IUPACdiethyl 2-[2-(4-methylphenyl)sulfanylethyl]-3-oxobutanedioate
SMILESCCOC(=O)C(=O)C(CCSc1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C17H22O5S/c1-4-21-16(19)14(15(18)17(20)22-5-2)10-11-23-13-8-6-12(3)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyWYOGXMXUJHBVRT-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.79
Rot. Bonds9

About diethyl 2-[2-(4-methylphenyl)sulfanylethyl]-3-oxobutanedioate

diethyl 2-[2-(4-methylphenyl)sulfanylethyl]-3-oxobutanedioate (PubChem CID 13142861) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is diethyl 2-[2-(4-methylphenyl)sulfanylethyl]-3-oxobutanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(4-methylphenyl)sulfanylethyl]-3-oxobutanedioate
PubChem CID13142861
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Namediethyl 2-[2-(4-methylphenyl)sulfanylethyl]-3-oxobutanedioate
SMILESCCOC(=O)C(=O)C(CCSc1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C17H22O5S/c1-4-21-16(19)14(15(18)17(20)22-5-2)10-11-23-13-8-6-12(3)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyWYOGXMXUJHBVRT-UHFFFAOYSA-N
XLogP2.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-[2-(4-methylphenyl)sulfanylethyl]-3-oxobutanedioate 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-[2-(4-methylphenyl)sulfanylethyl]-3-oxobutanedioate?
The IUPAC name of diethyl 2-[2-(4-methylphenyl)sulfanylethyl]-3-oxobutanedioate (CID 13142861) is diethyl 2-[2-(4-methylphenyl)sulfanylethyl]-3-oxobutanedioate.
What is the SMILES notation for diethyl 2-[2-(4-methylphenyl)sulfanylethyl]-3-oxobutanedioate?
The canonical SMILES for diethyl 2-[2-(4-methylphenyl)sulfanylethyl]-3-oxobutanedioate is CCOC(=O)C(=O)C(CCSc1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(4-methylphenyl)sulfanylethyl]-3-oxobutanedioate?
The InChIKey is WYOGXMXUJHBVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S/c1-4-21-16(19)14(15(18)17(20)22-5-2)10-11-23-13-8-6-12(3)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3.
What are the key properties of diethyl 2-[2-(4-methylphenyl)sulfanylethyl]-3-oxobutanedioate?
diethyl 2-[2-(4-methylphenyl)sulfanylethyl]-3-oxobutanedioate has a molecular weight of 338.43 g/mol, XLogP of 2.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(4-methylphenyl)sulfanylethyl]-3-oxobutanedioate is sourced from PubChem (CID 13142861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).