ethyl 2-(2-acetylsulfanylbenzoyl)-3-oxobutanoate

C15H16O5S — CID 10542821

IUPACethyl 2-(2-acetylsulfanylbenzoyl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)c1ccccc1SC(C)=O
InChIInChI=1S/C15H16O5S/c1-4-20-15(19)13(9(2)16)14(18)11-7-5-6-8-12(11)21-10(3)17/h5-8,13H,4H2,1-3H3
InChIKeyJCGBHJBWUHXFIU-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.28
Rot. Bonds6

About ethyl 2-(2-acetylsulfanylbenzoyl)-3-oxobutanoate

ethyl 2-(2-acetylsulfanylbenzoyl)-3-oxobutanoate (PubChem CID 10542821) has the molecular formula C15H16O5S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 2-(2-acetylsulfanylbenzoyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(2-acetylsulfanylbenzoyl)-3-oxobutanoate
PubChem CID10542821
Molecular FormulaC15H16O5S
Molecular Weight308.36 g/mol
Exact Mass308.07
IUPAC Nameethyl 2-(2-acetylsulfanylbenzoyl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)c1ccccc1SC(C)=O
InChIInChI=1S/C15H16O5S/c1-4-20-15(19)13(9(2)16)14(18)11-7-5-6-8-12(11)21-10(3)17/h5-8,13H,4H2,1-3H3
InChIKeyJCGBHJBWUHXFIU-UHFFFAOYSA-N
XLogP2.28
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-benzoylbutanoate
CID 319779
Ethyl 2-benzoyl-5-oxohexanoate
CID 10999860
Ethyl 2-acetyl-4-oxo-4-phenylbutanoate
CID 312893
3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
Ethyl 2-benzoylacetoacetate
CID 99914
Propionic acid, 2-benzoyl-, ethyl ester
CID 139166
Ethyl 2-benzoyl-3-methylbutanoate
CID 254519
Dimethyl 3-oxo-1-benzothiophene-2,2-dicarboxylate
CID 2325684
Ethyl 2-benzoylpentanoate
CID 251321
Diethyl 2-benzoylmalonate
CID 569310
Ethyl 2-benzoylhexanoate
CID 298847
(1,1,4-Trioxothiochromen-3-yl)methyl acetate
CID 12741897

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-acetylsulfanylbenzoyl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(2-acetylsulfanylbenzoyl)-3-oxobutanoate (CID 10542821) is ethyl 2-(2-acetylsulfanylbenzoyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(2-acetylsulfanylbenzoyl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(2-acetylsulfanylbenzoyl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)C(=O)c1ccccc1SC(C)=O.
What is the InChIKey of ethyl 2-(2-acetylsulfanylbenzoyl)-3-oxobutanoate?
The InChIKey is JCGBHJBWUHXFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5S/c1-4-20-15(19)13(9(2)16)14(18)11-7-5-6-8-12(11)21-10(3)17/h5-8,13H,4H2,1-3H3.
What are the key properties of ethyl 2-(2-acetylsulfanylbenzoyl)-3-oxobutanoate?
ethyl 2-(2-acetylsulfanylbenzoyl)-3-oxobutanoate has a molecular weight of 308.36 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetylsulfanylbenzoyl)-3-oxobutanoate is sourced from PubChem (CID 10542821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).