diethyl 2-(2-phenylsulfanylacetyl)propanedioate

C15H18O5S — CID 65143774

IUPACdiethyl 2-(2-phenylsulfanylacetyl)propanedioate
SMILESCCOC(=O)C(C(=O)CSc1ccccc1)C(=O)OCC
InChIInChI=1S/C15H18O5S/c1-3-19-14(17)13(15(18)20-4-2)12(16)10-21-11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3
InChIKeyBOCJHTKBHCYURI-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.09
Rot. Bonds8

About diethyl 2-(2-phenylsulfanylacetyl)propanedioate

diethyl 2-(2-phenylsulfanylacetyl)propanedioate (PubChem CID 65143774) has the molecular formula C15H18O5S and a molecular weight of 310.37 g/mol. Its IUPAC name is diethyl 2-(2-phenylsulfanylacetyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-phenylsulfanylacetyl)propanedioate
PubChem CID65143774
Molecular FormulaC15H18O5S
Molecular Weight310.37 g/mol
Exact Mass310.09
IUPAC Namediethyl 2-(2-phenylsulfanylacetyl)propanedioate
SMILESCCOC(=O)C(C(=O)CSc1ccccc1)C(=O)OCC
InChIInChI=1S/C15H18O5S/c1-3-19-14(17)13(15(18)20-4-2)12(16)10-21-11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3
InChIKeyBOCJHTKBHCYURI-UHFFFAOYSA-N
XLogP2.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate
CID 121015373
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate
CID 10447040
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
ethyl 2-amino-2-phenylsulfanylacetate
CID 53443199
diethyl 2-(2-methylsulfanylacetyl)propanedioate
CID 62693635
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
sodium;ethyl 2-hydroxy-2-phenylacetate;hydride
CID 175364908
hexadecyl 2-phenylsulfanylacetate
CID 531636
N,N-dimethyl-2-phenylsulfanylacetamide
CID 10921439
ethyl (2S)-2-phenylpropanoate
CID 7204861

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-phenylsulfanylacetyl)propanedioate?
The IUPAC name of diethyl 2-(2-phenylsulfanylacetyl)propanedioate (CID 65143774) is diethyl 2-(2-phenylsulfanylacetyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-phenylsulfanylacetyl)propanedioate?
The canonical SMILES for diethyl 2-(2-phenylsulfanylacetyl)propanedioate is CCOC(=O)C(C(=O)CSc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-phenylsulfanylacetyl)propanedioate?
The InChIKey is BOCJHTKBHCYURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5S/c1-3-19-14(17)13(15(18)20-4-2)12(16)10-21-11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3.
What are the key properties of diethyl 2-(2-phenylsulfanylacetyl)propanedioate?
diethyl 2-(2-phenylsulfanylacetyl)propanedioate has a molecular weight of 310.37 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-phenylsulfanylacetyl)propanedioate is sourced from PubChem (CID 65143774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).