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

C7H7BrO2S — CID 105114983

IUPAC1-(5-bromothiophen-3-yl)-2-methoxyethanone
SMILESCOCC(=O)c1csc(Br)c1
InChIInChI=1S/C7H7BrO2S/c1-10-3-6(9)5-2-7(8)11-4-5/h2,4H,3H2,1H3
InChIKeyDICWHYMNCAUHRQ-UHFFFAOYSA-N
MW235.10 g/mol
LogP2.34
Rot. Bonds3

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

1-(5-bromothiophen-3-yl)-2-methoxyethanone (PubChem CID 105114983) has the molecular formula C7H7BrO2S and a molecular weight of 235.10 g/mol. Its IUPAC name is 1-(5-bromothiophen-3-yl)-2-methoxyethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-3-yl)-2-methoxyethanone
PubChem CID105114983
Molecular FormulaC7H7BrO2S
Molecular Weight235.10 g/mol
Exact Mass233.94
IUPAC Name1-(5-bromothiophen-3-yl)-2-methoxyethanone
SMILESCOCC(=O)c1csc(Br)c1
InChIInChI=1S/C7H7BrO2S/c1-10-3-6(9)5-2-7(8)11-4-5/h2,4H,3H2,1H3
InChIKeyDICWHYMNCAUHRQ-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-3-yl)-2-methoxyethanone?
The IUPAC name of 1-(5-bromothiophen-3-yl)-2-methoxyethanone (CID 105114983) is 1-(5-bromothiophen-3-yl)-2-methoxyethanone.
What is the SMILES notation for 1-(5-bromothiophen-3-yl)-2-methoxyethanone?
The canonical SMILES for 1-(5-bromothiophen-3-yl)-2-methoxyethanone is COCC(=O)c1csc(Br)c1.
What is the InChIKey of 1-(5-bromothiophen-3-yl)-2-methoxyethanone?
The InChIKey is DICWHYMNCAUHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2S/c1-10-3-6(9)5-2-7(8)11-4-5/h2,4H,3H2,1H3.
What are the key properties of 1-(5-bromothiophen-3-yl)-2-methoxyethanone?
1-(5-bromothiophen-3-yl)-2-methoxyethanone has a molecular weight of 235.10 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-3-yl)-2-methoxyethanone is sourced from PubChem (CID 105114983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).