ethyl 2-benzoyl-3-methylsulfanyl-3-phenylpropanoate

C19H20O3S — CID 24808599

IUPACethyl 2-benzoyl-3-methylsulfanyl-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C(SC)c1ccccc1
InChIInChI=1S/C19H20O3S/c1-3-22-19(21)16(17(20)14-10-6-4-7-11-14)18(23-2)15-12-8-5-9-13-15/h4-13,16,18H,3H2,1-2H3
InChIKeyTUAYHLUWGFBDQY-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.15
Rot. Bonds7

About ethyl 2-benzoyl-3-methylsulfanyl-3-phenylpropanoate

ethyl 2-benzoyl-3-methylsulfanyl-3-phenylpropanoate (PubChem CID 24808599) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is ethyl 2-benzoyl-3-methylsulfanyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-benzoyl-3-methylsulfanyl-3-phenylpropanoate
PubChem CID24808599
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Nameethyl 2-benzoyl-3-methylsulfanyl-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C(SC)c1ccccc1
InChIInChI=1S/C19H20O3S/c1-3-22-19(21)16(17(20)14-10-6-4-7-11-14)18(23-2)15-12-8-5-9-13-15/h4-13,16,18H,3H2,1-2H3
InChIKeyTUAYHLUWGFBDQY-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl benzoylacetate
CID 7170
Dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioate
CID 321841
Ethyl 2-benzoylbutanoate
CID 319779
Benzylidene-benzoylacetic acid ethyl ester
CID 140230
Ethyl 2-benzoyloctadecanoate
CID 274320
Ethyl 2-benzoyl-3-phenylacrylate
CID 6374940
3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
Ethyl 2~5~-oxo-2~2~,2~3~,2~4~,2~5~-tetrahydro(1~1~,2~1~:2~3~,3~1~-terphenyl)-2~4~-carboxylate
CID 223855
Ethyl 2-benzoylacetoacetate
CID 99914
Propionic acid, 2-benzoyl-, ethyl ester
CID 139166
Ethyl 2-acetyl-5-oxo-3,5-diphenylpentanoate
CID 233433
Diethyl terephthaloyldiacetetate
CID 66741

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-3-methylsulfanyl-3-phenylpropanoate?
The IUPAC name of ethyl 2-benzoyl-3-methylsulfanyl-3-phenylpropanoate (CID 24808599) is ethyl 2-benzoyl-3-methylsulfanyl-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-benzoyl-3-methylsulfanyl-3-phenylpropanoate?
The canonical SMILES for ethyl 2-benzoyl-3-methylsulfanyl-3-phenylpropanoate is CCOC(=O)C(C(=O)c1ccccc1)C(SC)c1ccccc1.
What is the InChIKey of ethyl 2-benzoyl-3-methylsulfanyl-3-phenylpropanoate?
The InChIKey is TUAYHLUWGFBDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-3-22-19(21)16(17(20)14-10-6-4-7-11-14)18(23-2)15-12-8-5-9-13-15/h4-13,16,18H,3H2,1-2H3.
What are the key properties of ethyl 2-benzoyl-3-methylsulfanyl-3-phenylpropanoate?
ethyl 2-benzoyl-3-methylsulfanyl-3-phenylpropanoate has a molecular weight of 328.43 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-3-methylsulfanyl-3-phenylpropanoate is sourced from PubChem (CID 24808599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).