diethyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate

C15H20O4S — CID 11087760

IUPACdiethyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(SC)cc1)C(=O)OCC
InChIInChI=1S/C15H20O4S/c1-4-18-14(16)13(15(17)19-5-2)10-11-6-8-12(20-3)9-7-11/h6-9,13H,4-5,10H2,1-3H3
InChIKeyQGLDQIPGKPWSFL-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.69
Rot. Bonds7

About diethyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate

diethyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate (PubChem CID 11087760) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is diethyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate
PubChem CID11087760
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Namediethyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(SC)cc1)C(=O)OCC
InChIInChI=1S/C15H20O4S/c1-4-18-14(16)13(15(17)19-5-2)10-11-6-8-12(20-3)9-7-11/h6-9,13H,4-5,10H2,1-3H3
InChIKeyQGLDQIPGKPWSFL-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate (CID 11087760) is diethyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate is CCOC(=O)C(Cc1ccc(SC)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate?
The InChIKey is QGLDQIPGKPWSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-4-18-14(16)13(15(17)19-5-2)10-11-6-8-12(20-3)9-7-11/h6-9,13H,4-5,10H2,1-3H3.
What are the key properties of diethyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate?
diethyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate has a molecular weight of 296.39 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate is sourced from PubChem (CID 11087760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).