1-(5-bromothiophen-3-yl)-2-chloroethanone

C6H4BrClOS — CID 107967356

IUPAC1-(5-bromothiophen-3-yl)-2-chloroethanone
SMILESO=C(CCl)c1csc(Br)c1
InChIInChI=1S/C6H4BrClOS/c7-6-1-4(3-10-6)5(9)2-8/h1,3H,2H2
InChIKeyUITAYOWAXVMKJG-UHFFFAOYSA-N
MW239.52 g/mol
LogP2.93
Rot. Bonds2

About 1-(5-bromothiophen-3-yl)-2-chloroethanone

1-(5-bromothiophen-3-yl)-2-chloroethanone (PubChem CID 107967356) has the molecular formula C6H4BrClOS and a molecular weight of 239.52 g/mol. Its IUPAC name is 1-(5-bromothiophen-3-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-3-yl)-2-chloroethanone
PubChem CID107967356
Molecular FormulaC6H4BrClOS
Molecular Weight239.52 g/mol
Exact Mass237.89
IUPAC Name1-(5-bromothiophen-3-yl)-2-chloroethanone
SMILESO=C(CCl)c1csc(Br)c1
InChIInChI=1S/C6H4BrClOS/c7-6-1-4(3-10-6)5(9)2-8/h1,3H,2H2
InChIKeyUITAYOWAXVMKJG-UHFFFAOYSA-N
XLogP2.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-3-yl)-2-chloroethanone?
The IUPAC name of 1-(5-bromothiophen-3-yl)-2-chloroethanone (CID 107967356) is 1-(5-bromothiophen-3-yl)-2-chloroethanone.
What is the SMILES notation for 1-(5-bromothiophen-3-yl)-2-chloroethanone?
The canonical SMILES for 1-(5-bromothiophen-3-yl)-2-chloroethanone is O=C(CCl)c1csc(Br)c1.
What is the InChIKey of 1-(5-bromothiophen-3-yl)-2-chloroethanone?
The InChIKey is UITAYOWAXVMKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrClOS/c7-6-1-4(3-10-6)5(9)2-8/h1,3H,2H2.
What are the key properties of 1-(5-bromothiophen-3-yl)-2-chloroethanone?
1-(5-bromothiophen-3-yl)-2-chloroethanone has a molecular weight of 239.52 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-3-yl)-2-chloroethanone is sourced from PubChem (CID 107967356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).