methyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate

C13H15BrO3S — CID 66143320

IUPACmethyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate
SMILESCCC(C(=O)CSc1ccccc1Br)C(=O)OC
InChIInChI=1S/C13H15BrO3S/c1-3-9(13(16)17-2)11(15)8-18-12-7-5-4-6-10(12)14/h4-7,9H,3,8H2,1-2H3
InChIKeyWVXHLWLXQPODHS-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.31
Rot. Bonds6

About methyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate

methyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate (PubChem CID 66143320) has the molecular formula C13H15BrO3S and a molecular weight of 331.23 g/mol. Its IUPAC name is methyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate
PubChem CID66143320
Molecular FormulaC13H15BrO3S
Molecular Weight331.23 g/mol
Exact Mass329.99
IUPAC Namemethyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate
SMILESCCC(C(=O)CSc1ccccc1Br)C(=O)OC
InChIInChI=1S/C13H15BrO3S/c1-3-9(13(16)17-2)11(15)8-18-12-7-5-4-6-10(12)14/h4-7,9H,3,8H2,1-2H3
InChIKeyWVXHLWLXQPODHS-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
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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2-(2-bromophenyl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate?
The IUPAC name of methyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate (CID 66143320) is methyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate.
What is the SMILES notation for methyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate?
The canonical SMILES for methyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate is CCC(C(=O)CSc1ccccc1Br)C(=O)OC.
What is the InChIKey of methyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate?
The InChIKey is WVXHLWLXQPODHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3S/c1-3-9(13(16)17-2)11(15)8-18-12-7-5-4-6-10(12)14/h4-7,9H,3,8H2,1-2H3.
What are the key properties of methyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate?
methyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate has a molecular weight of 331.23 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate is sourced from PubChem (CID 66143320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).