ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate

C13H13BrO3S — CID 59570898

IUPACethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(SC2CC2)c(Br)c1
InChIInChI=1S/C13H13BrO3S/c1-2-17-13(16)12(15)8-3-6-11(10(14)7-8)18-9-4-5-9/h3,6-7,9H,2,4-5H2,1H3
InChIKeyIXJAYAPDENAECP-UHFFFAOYSA-N
MW329.22 g/mol
LogP3.45
Rot. Bonds5

About ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate

ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate (PubChem CID 59570898) has the molecular formula C13H13BrO3S and a molecular weight of 329.22 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate
PubChem CID59570898
Molecular FormulaC13H13BrO3S
Molecular Weight329.22 g/mol
Exact Mass327.98
IUPAC Nameethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(SC2CC2)c(Br)c1
InChIInChI=1S/C13H13BrO3S/c1-2-17-13(16)12(15)8-3-6-11(10(14)7-8)18-9-4-5-9/h3,6-7,9H,2,4-5H2,1H3
InChIKeyIXJAYAPDENAECP-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate
CID 67191294
ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-4-cyclopentyl-3-methylbutanoate
CID 153219744
ethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate
CID 117415561
ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate
CID 117458800
ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117466588
ethyl 2-(6-hydroxynaphthalen-2-yl)-2-oxoacetate
CID 53231119
ethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate
CID 117487143
ethyl 2-(3-chloro-4-cyclopropyloxyphenyl)-2-oxoacetate
CID 117425135
ethyl 2-(4-cyclohexyl-3-hydroxyphenyl)-2-oxoacetate
CID 20515140
ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
CID 55017028
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate (CID 59570898) is ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(SC2CC2)c(Br)c1.
What is the InChIKey of ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate?
The InChIKey is IXJAYAPDENAECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3S/c1-2-17-13(16)12(15)8-3-6-11(10(14)7-8)18-9-4-5-9/h3,6-7,9H,2,4-5H2,1H3.
What are the key properties of ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate?
ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate has a molecular weight of 329.22 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate is sourced from PubChem (CID 59570898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).