3-(4-bromophenyl)sulfanyl-2-oxopropanoate

C9H6BrO3S- — CID 5459980

IUPAC3-(4-bromophenyl)sulfanyl-2-oxopropanoate
SMILESO=C([O-])C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1
InChIKeyQJDFZNIKGFGPCR-UHFFFAOYSA-M
MW274.12 g/mol
LogP0.86
Rot. Bonds4

About 3-(4-bromophenyl)sulfanyl-2-oxopropanoate

3-(4-bromophenyl)sulfanyl-2-oxopropanoate (PubChem CID 5459980) has the molecular formula C9H6BrO3S- and a molecular weight of 274.12 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-2-oxopropanoate.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-2-oxopropanoate
PubChem CID5459980
Molecular FormulaC9H6BrO3S-
Molecular Weight274.12 g/mol
Exact Mass272.92
IUPAC Name3-(4-bromophenyl)sulfanyl-2-oxopropanoate
SMILESO=C([O-])C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1
InChIKeyQJDFZNIKGFGPCR-UHFFFAOYSA-M
XLogP0.86
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-2-oxopropanoate?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-2-oxopropanoate (CID 5459980) is 3-(4-bromophenyl)sulfanyl-2-oxopropanoate.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-2-oxopropanoate?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-2-oxopropanoate is O=C([O-])C(=O)CSc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-2-oxopropanoate?
The InChIKey is QJDFZNIKGFGPCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1.
What are the key properties of 3-(4-bromophenyl)sulfanyl-2-oxopropanoate?
3-(4-bromophenyl)sulfanyl-2-oxopropanoate has a molecular weight of 274.12 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-2-oxopropanoate is sourced from PubChem (CID 5459980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).