4-[(4-bromophenyl)methyl]-3-hydroxy-2H-thiophen-5-one

C11H9BrO2S — CID 135736896

IUPAC4-[(4-bromophenyl)methyl]-3-hydroxy-2H-thiophen-5-one
SMILESO=C1SCC(O)=C1Cc1ccc(Br)cc1
InChIInChI=1S/C11H9BrO2S/c12-8-3-1-7(2-4-8)5-9-10(13)6-15-11(9)14/h1-4,13H,5-6H2
InChIKeyYLIDDOCYHQOZRJ-UHFFFAOYSA-N
MW285.16 g/mol
LogP3.08
Rot. Bonds2

About 4-[(4-bromophenyl)methyl]-3-hydroxy-2H-thiophen-5-one

4-[(4-bromophenyl)methyl]-3-hydroxy-2H-thiophen-5-one (PubChem CID 135736896) has the molecular formula C11H9BrO2S and a molecular weight of 285.16 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]-3-hydroxy-2H-thiophen-5-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]-3-hydroxy-2H-thiophen-5-one
PubChem CID135736896
Molecular FormulaC11H9BrO2S
Molecular Weight285.16 g/mol
Exact Mass283.95
IUPAC Name4-[(4-bromophenyl)methyl]-3-hydroxy-2H-thiophen-5-one
SMILESO=C1SCC(O)=C1Cc1ccc(Br)cc1
InChIInChI=1S/C11H9BrO2S/c12-8-3-1-7(2-4-8)5-9-10(13)6-15-11(9)14/h1-4,13H,5-6H2
InChIKeyYLIDDOCYHQOZRJ-UHFFFAOYSA-N
XLogP3.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl]-3-hydroxy-2H-thiophen-5-one?
The IUPAC name of 4-[(4-bromophenyl)methyl]-3-hydroxy-2H-thiophen-5-one (CID 135736896) is 4-[(4-bromophenyl)methyl]-3-hydroxy-2H-thiophen-5-one.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]-3-hydroxy-2H-thiophen-5-one?
The canonical SMILES for 4-[(4-bromophenyl)methyl]-3-hydroxy-2H-thiophen-5-one is O=C1SCC(O)=C1Cc1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methyl]-3-hydroxy-2H-thiophen-5-one?
The InChIKey is YLIDDOCYHQOZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO2S/c12-8-3-1-7(2-4-8)5-9-10(13)6-15-11(9)14/h1-4,13H,5-6H2.
What are the key properties of 4-[(4-bromophenyl)methyl]-3-hydroxy-2H-thiophen-5-one?
4-[(4-bromophenyl)methyl]-3-hydroxy-2H-thiophen-5-one has a molecular weight of 285.16 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl]-3-hydroxy-2H-thiophen-5-one is sourced from PubChem (CID 135736896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).