1-(4-bromothiophen-3-yl)ethanone

C6H5BrOS — CID 15561616

IUPAC1-(4-bromothiophen-3-yl)ethanone
SMILESCC(=O)c1cscc1Br
InChIInChI=1S/C6H5BrOS/c1-4(8)5-2-9-3-6(5)7/h2-3H,1H3
InChIKeyYWDRRISTDUJCKF-UHFFFAOYSA-N
MW205.08 g/mol
LogP2.71
Rot. Bonds1

About 1-(4-bromothiophen-3-yl)ethanone

1-(4-bromothiophen-3-yl)ethanone (PubChem CID 15561616) has the molecular formula C6H5BrOS and a molecular weight of 205.08 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)ethanone
PubChem CID15561616
Molecular FormulaC6H5BrOS
Molecular Weight205.08 g/mol
Exact Mass203.92
IUPAC Name1-(4-bromothiophen-3-yl)ethanone
SMILESCC(=O)c1cscc1Br
InChIInChI=1S/C6H5BrOS/c1-4(8)5-2-9-3-6(5)7/h2-3H,1H3
InChIKeyYWDRRISTDUJCKF-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.08
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)ethanone?
The IUPAC name of 1-(4-bromothiophen-3-yl)ethanone (CID 15561616) is 1-(4-bromothiophen-3-yl)ethanone.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)ethanone?
The canonical SMILES for 1-(4-bromothiophen-3-yl)ethanone is CC(=O)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)ethanone?
The InChIKey is YWDRRISTDUJCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrOS/c1-4(8)5-2-9-3-6(5)7/h2-3H,1H3.
What are the key properties of 1-(4-bromothiophen-3-yl)ethanone?
1-(4-bromothiophen-3-yl)ethanone has a molecular weight of 205.08 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)ethanone is sourced from PubChem (CID 15561616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).