diethyl 2-benzylsulfanylpropanedioate

C14H18O4S — CID 11087249

IUPACdiethyl 2-benzylsulfanylpropanedioate
SMILESCCOC(=O)C(SCc1ccccc1)C(=O)OCC
InChIInChI=1S/C14H18O4S/c1-3-17-13(15)12(14(16)18-4-2)19-10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyGPIBPZVSHZQSLA-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.41
Rot. Bonds7

About diethyl 2-benzylsulfanylpropanedioate

diethyl 2-benzylsulfanylpropanedioate (PubChem CID 11087249) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is diethyl 2-benzylsulfanylpropanedioate.

Molecular Properties

Compound Namediethyl 2-benzylsulfanylpropanedioate
PubChem CID11087249
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Namediethyl 2-benzylsulfanylpropanedioate
SMILESCCOC(=O)C(SCc1ccccc1)C(=O)OCC
InChIInChI=1S/C14H18O4S/c1-3-17-13(15)12(14(16)18-4-2)19-10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyGPIBPZVSHZQSLA-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.41
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-benzylsulfanylpropanedioate?
The IUPAC name of diethyl 2-benzylsulfanylpropanedioate (CID 11087249) is diethyl 2-benzylsulfanylpropanedioate.
What is the SMILES notation for diethyl 2-benzylsulfanylpropanedioate?
The canonical SMILES for diethyl 2-benzylsulfanylpropanedioate is CCOC(=O)C(SCc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-benzylsulfanylpropanedioate?
The InChIKey is GPIBPZVSHZQSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-3-17-13(15)12(14(16)18-4-2)19-10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3.
What are the key properties of diethyl 2-benzylsulfanylpropanedioate?
diethyl 2-benzylsulfanylpropanedioate has a molecular weight of 282.36 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzylsulfanylpropanedioate is sourced from PubChem (CID 11087249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).