1-[5-(4-bromophenyl)-2-methylthiophen-3-yl]ethanone

C13H11BrOS — CID 83613500

IUPAC1-[5-(4-bromophenyl)-2-methylthiophen-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc(Br)cc2)sc1C
InChIInChI=1S/C13H11BrOS/c1-8(15)12-7-13(16-9(12)2)10-3-5-11(14)6-4-10/h3-7H,1-2H3
InChIKeyCTOZZIAUTAAGNF-UHFFFAOYSA-N
MW295.20 g/mol
LogP4.69
Rot. Bonds2

About 1-[5-(4-bromophenyl)-2-methylthiophen-3-yl]ethanone

1-[5-(4-bromophenyl)-2-methylthiophen-3-yl]ethanone (PubChem CID 83613500) has the molecular formula C13H11BrOS and a molecular weight of 295.20 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-2-methylthiophen-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-2-methylthiophen-3-yl]ethanone
PubChem CID83613500
Molecular FormulaC13H11BrOS
Molecular Weight295.20 g/mol
Exact Mass293.97
IUPAC Name1-[5-(4-bromophenyl)-2-methylthiophen-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc(Br)cc2)sc1C
InChIInChI=1S/C13H11BrOS/c1-8(15)12-7-13(16-9(12)2)10-3-5-11(14)6-4-10/h3-7H,1-2H3
InChIKeyCTOZZIAUTAAGNF-UHFFFAOYSA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.20
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-2-methylthiophen-3-yl]ethanone?
The IUPAC name of 1-[5-(4-bromophenyl)-2-methylthiophen-3-yl]ethanone (CID 83613500) is 1-[5-(4-bromophenyl)-2-methylthiophen-3-yl]ethanone.
What is the SMILES notation for 1-[5-(4-bromophenyl)-2-methylthiophen-3-yl]ethanone?
The canonical SMILES for 1-[5-(4-bromophenyl)-2-methylthiophen-3-yl]ethanone is CC(=O)c1cc(-c2ccc(Br)cc2)sc1C.
What is the InChIKey of 1-[5-(4-bromophenyl)-2-methylthiophen-3-yl]ethanone?
The InChIKey is CTOZZIAUTAAGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrOS/c1-8(15)12-7-13(16-9(12)2)10-3-5-11(14)6-4-10/h3-7H,1-2H3.
What are the key properties of 1-[5-(4-bromophenyl)-2-methylthiophen-3-yl]ethanone?
1-[5-(4-bromophenyl)-2-methylthiophen-3-yl]ethanone has a molecular weight of 295.20 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-2-methylthiophen-3-yl]ethanone is sourced from PubChem (CID 83613500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).