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

C14H17BrO3S — CID 66143710

IUPACethyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate
SMILESCCOC(=O)C(CC)C(=O)CSc1ccccc1Br
InChIInChI=1S/C14H17BrO3S/c1-3-10(14(17)18-4-2)12(16)9-19-13-8-6-5-7-11(13)15/h5-8,10H,3-4,9H2,1-2H3
InChIKeyPNLRUYUEWGQWLB-UHFFFAOYSA-N
MW345.26 g/mol
LogP3.70
Rot. Bonds7

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

ethyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate (PubChem CID 66143710) has the molecular formula C14H17BrO3S and a molecular weight of 345.26 g/mol. Its IUPAC name is ethyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate
PubChem CID66143710
Molecular FormulaC14H17BrO3S
Molecular Weight345.26 g/mol
Exact Mass344.01
IUPAC Nameethyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate
SMILESCCOC(=O)C(CC)C(=O)CSc1ccccc1Br
InChIInChI=1S/C14H17BrO3S/c1-3-10(14(17)18-4-2)12(16)9-19-13-8-6-5-7-11(13)15/h5-8,10H,3-4,9H2,1-2H3
InChIKeyPNLRUYUEWGQWLB-UHFFFAOYSA-N
XLogP3.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate?
The IUPAC name of ethyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate (CID 66143710) is ethyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate is CCOC(=O)C(CC)C(=O)CSc1ccccc1Br.
What is the InChIKey of ethyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate?
The InChIKey is PNLRUYUEWGQWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3S/c1-3-10(14(17)18-4-2)12(16)9-19-13-8-6-5-7-11(13)15/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of ethyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate?
ethyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate has a molecular weight of 345.26 g/mol, XLogP of 3.70, 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-2-ethyl-3-oxobutanoate is sourced from PubChem (CID 66143710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).