ethyl 4-(2-bromophenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate

C15H19BrO3S — CID 66143513

IUPACethyl 4-(2-bromophenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(=O)CSc1ccccc1Br)C(C)C
InChIInChI=1S/C15H19BrO3S/c1-4-19-15(18)14(10(2)3)12(17)9-20-13-8-6-5-7-11(13)16/h5-8,10,14H,4,9H2,1-3H3
InChIKeyGYFPKAOTUXXHOW-UHFFFAOYSA-N
MW359.29 g/mol
LogP3.95
Rot. Bonds7

About ethyl 4-(2-bromophenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate

ethyl 4-(2-bromophenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate (PubChem CID 66143513) has the molecular formula C15H19BrO3S and a molecular weight of 359.29 g/mol. Its IUPAC name is ethyl 4-(2-bromophenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2-bromophenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate
PubChem CID66143513
Molecular FormulaC15H19BrO3S
Molecular Weight359.29 g/mol
Exact Mass358.02
IUPAC Nameethyl 4-(2-bromophenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(=O)CSc1ccccc1Br)C(C)C
InChIInChI=1S/C15H19BrO3S/c1-4-19-15(18)14(10(2)3)12(17)9-20-13-8-6-5-7-11(13)16/h5-8,10,14H,4,9H2,1-3H3
InChIKeyGYFPKAOTUXXHOW-UHFFFAOYSA-N
XLogP3.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromophenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate?
The IUPAC name of ethyl 4-(2-bromophenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate (CID 66143513) is ethyl 4-(2-bromophenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate.
What is the SMILES notation for ethyl 4-(2-bromophenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate?
The canonical SMILES for ethyl 4-(2-bromophenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate is CCOC(=O)C(C(=O)CSc1ccccc1Br)C(C)C.
What is the InChIKey of ethyl 4-(2-bromophenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate?
The InChIKey is GYFPKAOTUXXHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3S/c1-4-19-15(18)14(10(2)3)12(17)9-20-13-8-6-5-7-11(13)16/h5-8,10,14H,4,9H2,1-3H3.
What are the key properties of ethyl 4-(2-bromophenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate?
ethyl 4-(2-bromophenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate has a molecular weight of 359.29 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromophenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate is sourced from PubChem (CID 66143513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).