ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate

C20H22O3S — CID 90937137

IUPACethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(C)(CC(=O)c1ccccc1)SCc1ccccc1
InChIInChI=1S/C20H22O3S/c1-3-23-19(22)20(2,24-15-16-10-6-4-7-11-16)14-18(21)17-12-8-5-9-13-17/h4-13H,3,14-15H2,1-2H3
InChIKeyMDRKLSZMWMKUOB-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.51
Rot. Bonds8

About ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate

ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate (PubChem CID 90937137) has the molecular formula C20H22O3S and a molecular weight of 342.46 g/mol. Its IUPAC name is ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate
PubChem CID90937137
Molecular FormulaC20H22O3S
Molecular Weight342.46 g/mol
Exact Mass342.13
IUPAC Nameethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(C)(CC(=O)c1ccccc1)SCc1ccccc1
InChIInChI=1S/C20H22O3S/c1-3-23-19(22)20(2,24-15-16-10-6-4-7-11-16)14-18(21)17-12-8-5-9-13-17/h4-13H,3,14-15H2,1-2H3
InChIKeyMDRKLSZMWMKUOB-UHFFFAOYSA-N
XLogP4.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate 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 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 10852469
ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate
CID 10684320
ethyl 2-(benzyldisulfanyl)-2,2-difluoroacetate
CID 132821476
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
ethyl 2-[(4-aminophenyl)methylsulfanyl]-2-methylpropanoate
CID 82178685
3-amino-3-ethoxycarbonyl-2-methyl-5-oxo-5-phenylpentanoic acid
CID 70358131
diethyl 2-formamido-2-phenacylpropanedioate
CID 23201600
ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate
CID 122395671
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate?
The IUPAC name of ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate (CID 90937137) is ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate is CCOC(=O)C(C)(CC(=O)c1ccccc1)SCc1ccccc1.
What is the InChIKey of ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate?
The InChIKey is MDRKLSZMWMKUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3S/c1-3-23-19(22)20(2,24-15-16-10-6-4-7-11-16)14-18(21)17-12-8-5-9-13-17/h4-13H,3,14-15H2,1-2H3.
What are the key properties of ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate?
ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate has a molecular weight of 342.46 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 90937137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).