ethyl 2-methyl-3-oxo-2-(2-phenylsulfanylphenyl)butanoate

C19H20O3S — CID 134838112

IUPACethyl 2-methyl-3-oxo-2-(2-phenylsulfanylphenyl)butanoate
SMILESCCOC(=O)C(C)(C(C)=O)c1ccccc1Sc1ccccc1
InChIInChI=1S/C19H20O3S/c1-4-22-18(21)19(3,14(2)20)16-12-8-9-13-17(16)23-15-10-6-5-7-11-15/h5-13H,4H2,1-3H3
InChIKeyIFWXQAQPXNVNCH-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.25
Rot. Bonds6

About ethyl 2-methyl-3-oxo-2-(2-phenylsulfanylphenyl)butanoate

ethyl 2-methyl-3-oxo-2-(2-phenylsulfanylphenyl)butanoate (PubChem CID 134838112) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is ethyl 2-methyl-3-oxo-2-(2-phenylsulfanylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-oxo-2-(2-phenylsulfanylphenyl)butanoate
PubChem CID134838112
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Nameethyl 2-methyl-3-oxo-2-(2-phenylsulfanylphenyl)butanoate
SMILESCCOC(=O)C(C)(C(C)=O)c1ccccc1Sc1ccccc1
InChIInChI=1S/C19H20O3S/c1-4-22-18(21)19(3,14(2)20)16-12-8-9-13-17(16)23-15-10-6-5-7-11-15/h5-13H,4H2,1-3H3
InChIKeyIFWXQAQPXNVNCH-UHFFFAOYSA-N
XLogP4.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.25
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-oxo-2-(2-phenylsulfanylphenyl)butanoate?
The IUPAC name of ethyl 2-methyl-3-oxo-2-(2-phenylsulfanylphenyl)butanoate (CID 134838112) is ethyl 2-methyl-3-oxo-2-(2-phenylsulfanylphenyl)butanoate.
What is the SMILES notation for ethyl 2-methyl-3-oxo-2-(2-phenylsulfanylphenyl)butanoate?
The canonical SMILES for ethyl 2-methyl-3-oxo-2-(2-phenylsulfanylphenyl)butanoate is CCOC(=O)C(C)(C(C)=O)c1ccccc1Sc1ccccc1.
What is the InChIKey of ethyl 2-methyl-3-oxo-2-(2-phenylsulfanylphenyl)butanoate?
The InChIKey is IFWXQAQPXNVNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-4-22-18(21)19(3,14(2)20)16-12-8-9-13-17(16)23-15-10-6-5-7-11-15/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-oxo-2-(2-phenylsulfanylphenyl)butanoate?
ethyl 2-methyl-3-oxo-2-(2-phenylsulfanylphenyl)butanoate has a molecular weight of 328.43 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-oxo-2-(2-phenylsulfanylphenyl)butanoate is sourced from PubChem (CID 134838112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).