ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate

C28H36O6S — CID 159519000

IUPACethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate
SMILESCCOC(=O)C(CSC)(Cc1ccccc1)C(C)=O.CCOC(=O)C(Cc1ccccc1)C(C)=O
InChIInChI=1S/C15H20O3S.C13H16O3/c1-4-18-14(17)15(11-19-3,12(2)16)10-13-8-6-5-7-9-13;1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h5-9H,4,10-11H2,1-3H3;4-8,12H,3,9H2,1-2H3
InChIKeyMBOKGNHEEPEBRI-UHFFFAOYSA-N
MW500.66 g/mol
LogP4.73
Rot. Bonds12

About ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate

ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate (PubChem CID 159519000) has the molecular formula C28H36O6S and a molecular weight of 500.66 g/mol. Its IUPAC name is ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate
PubChem CID159519000
Molecular FormulaC28H36O6S
Molecular Weight500.66 g/mol
Exact Mass500.22
IUPAC Nameethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate
SMILESCCOC(=O)C(CSC)(Cc1ccccc1)C(C)=O.CCOC(=O)C(Cc1ccccc1)C(C)=O
InChIInChI=1S/C15H20O3S.C13H16O3/c1-4-18-14(17)15(11-19-3,12(2)16)10-13-8-6-5-7-9-13;1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h5-9H,4,10-11H2,1-3H3;4-8,12H,3,9H2,1-2H3
InChIKeyMBOKGNHEEPEBRI-UHFFFAOYSA-N
XLogP4.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.66
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
diethyl 2-(3-benzyl-4-oxopent-1-en-2-yl)-2-methylpropanedioate
CID 102210905
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
diethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol
CID 157138107
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate
CID 12593984
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
3,3-dibenzyl-4-ethoxypent-4-en-2-one
CID 12735122
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
methyl 2-benzyl-3-oxobutanoate
CID 10679785

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate?
The IUPAC name of ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate (CID 159519000) is ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate is CCOC(=O)C(CSC)(Cc1ccccc1)C(C)=O.CCOC(=O)C(Cc1ccccc1)C(C)=O.
What is the InChIKey of ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate?
The InChIKey is MBOKGNHEEPEBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S.C13H16O3/c1-4-18-14(17)15(11-19-3,12(2)16)10-13-8-6-5-7-9-13;1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h5-9H,4,10-11H2,1-3H3;4-8,12H,3,9H2,1-2H3.
What are the key properties of ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate?
ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate has a molecular weight of 500.66 g/mol, XLogP of 4.73, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate is sourced from PubChem (CID 159519000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).