ethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate

C13H15BrO3S — CID 168890072

IUPACethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(Br)cc1SCC
InChIInChI=1S/C13H15BrO3S/c1-3-17-13(16)8-11(15)10-6-5-9(14)7-12(10)18-4-2/h5-7H,3-4,8H2,1-2H3
InChIKeySQIVLIHKPFJEDY-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.70
Rot. Bonds6

About ethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate

ethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate (PubChem CID 168890072) has the molecular formula C13H15BrO3S and a molecular weight of 331.23 g/mol. Its IUPAC name is ethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate
PubChem CID168890072
Molecular FormulaC13H15BrO3S
Molecular Weight331.23 g/mol
Exact Mass329.99
IUPAC Nameethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(Br)cc1SCC
InChIInChI=1S/C13H15BrO3S/c1-3-17-13(16)8-11(15)10-6-5-9(14)7-12(10)18-4-2/h5-7H,3-4,8H2,1-2H3
InChIKeySQIVLIHKPFJEDY-UHFFFAOYSA-N
XLogP3.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.70
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

1-(4-bromo-2-ethylsulfanylphenyl)ethanone
CID 82972458
ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
CID 68866417
ethyl 2-[(4-bromo-2-methylbenzoyl)amino]acetate
CID 47257656
ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate
CID 63809447
ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate
CID 2763056
ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 53404614
ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate
CID 107539657
ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate
CID 47257649
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
ethyl 2-[(5-bromo-2-methylbenzoyl)amino]acetate
CID 65307374
ethyl 3-[(5-bromo-2-methylphenyl)methylamino]-3-oxopropanoate
CID 115138564
ethyl 2-ethylsulfanyl-4-fluorobenzoate
CID 91875883

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate (CID 168890072) is ethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc(Br)cc1SCC.
What is the InChIKey of ethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate?
The InChIKey is SQIVLIHKPFJEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3S/c1-3-17-13(16)8-11(15)10-6-5-9(14)7-12(10)18-4-2/h5-7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate?
ethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate has a molecular weight of 331.23 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate is sourced from PubChem (CID 168890072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).