1-[5-(4-bromophenyl)-4-hydroxy-2,3-dihydrothiophen-3-yl]ethanone

C12H11BrO2S — CID 70832883

IUPAC1-[5-(4-bromophenyl)-4-hydroxy-2,3-dihydrothiophen-3-yl]ethanone
SMILESCC(=O)C1CSC(c2ccc(Br)cc2)=C1O
InChIInChI=1S/C12H11BrO2S/c1-7(14)10-6-16-12(11(10)15)8-2-4-9(13)5-3-8/h2-5,10,15H,6H2,1H3
InChIKeyRUEAZTYOUQSWOS-UHFFFAOYSA-N
MW299.19 g/mol
LogP3.63
Rot. Bonds2

About 1-[5-(4-bromophenyl)-4-hydroxy-2,3-dihydrothiophen-3-yl]ethanone

1-[5-(4-bromophenyl)-4-hydroxy-2,3-dihydrothiophen-3-yl]ethanone (PubChem CID 70832883) has the molecular formula C12H11BrO2S and a molecular weight of 299.19 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-4-hydroxy-2,3-dihydrothiophen-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-4-hydroxy-2,3-dihydrothiophen-3-yl]ethanone
PubChem CID70832883
Molecular FormulaC12H11BrO2S
Molecular Weight299.19 g/mol
Exact Mass297.97
IUPAC Name1-[5-(4-bromophenyl)-4-hydroxy-2,3-dihydrothiophen-3-yl]ethanone
SMILESCC(=O)C1CSC(c2ccc(Br)cc2)=C1O
InChIInChI=1S/C12H11BrO2S/c1-7(14)10-6-16-12(11(10)15)8-2-4-9(13)5-3-8/h2-5,10,15H,6H2,1H3
InChIKeyRUEAZTYOUQSWOS-UHFFFAOYSA-N
XLogP3.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[5-(4-bromophenyl)-4-hydroxy-2,3-dihydrothiophen-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-4-hydroxy-2,3-dihydrothiophen-3-yl]ethanone?
The IUPAC name of 1-[5-(4-bromophenyl)-4-hydroxy-2,3-dihydrothiophen-3-yl]ethanone (CID 70832883) is 1-[5-(4-bromophenyl)-4-hydroxy-2,3-dihydrothiophen-3-yl]ethanone.
What is the SMILES notation for 1-[5-(4-bromophenyl)-4-hydroxy-2,3-dihydrothiophen-3-yl]ethanone?
The canonical SMILES for 1-[5-(4-bromophenyl)-4-hydroxy-2,3-dihydrothiophen-3-yl]ethanone is CC(=O)C1CSC(c2ccc(Br)cc2)=C1O.
What is the InChIKey of 1-[5-(4-bromophenyl)-4-hydroxy-2,3-dihydrothiophen-3-yl]ethanone?
The InChIKey is RUEAZTYOUQSWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2S/c1-7(14)10-6-16-12(11(10)15)8-2-4-9(13)5-3-8/h2-5,10,15H,6H2,1H3.
What are the key properties of 1-[5-(4-bromophenyl)-4-hydroxy-2,3-dihydrothiophen-3-yl]ethanone?
1-[5-(4-bromophenyl)-4-hydroxy-2,3-dihydrothiophen-3-yl]ethanone has a molecular weight of 299.19 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-4-hydroxy-2,3-dihydrothiophen-3-yl]ethanone is sourced from PubChem (CID 70832883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).