1-(3-bromothiophen-2-yl)-2-(2-tert-butylphenoxy)ethanone

C16H17BrO2S — CID 43799738

IUPAC1-(3-bromothiophen-2-yl)-2-(2-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccccc1OCC(=O)c1sccc1Br
InChIInChI=1S/C16H17BrO2S/c1-16(2,3)11-6-4-5-7-14(11)19-10-13(18)15-12(17)8-9-20-15/h4-9H,10H2,1-3H3
InChIKeyLTEVWSHFDJGGKJ-UHFFFAOYSA-N
MW353.28 g/mol
LogP5.07
Rot. Bonds4

About 1-(3-bromothiophen-2-yl)-2-(2-tert-butylphenoxy)ethanone

1-(3-bromothiophen-2-yl)-2-(2-tert-butylphenoxy)ethanone (PubChem CID 43799738) has the molecular formula C16H17BrO2S and a molecular weight of 353.28 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(2-tert-butylphenoxy)ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(2-tert-butylphenoxy)ethanone
PubChem CID43799738
Molecular FormulaC16H17BrO2S
Molecular Weight353.28 g/mol
Exact Mass352.01
IUPAC Name1-(3-bromothiophen-2-yl)-2-(2-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccccc1OCC(=O)c1sccc1Br
InChIInChI=1S/C16H17BrO2S/c1-16(2,3)11-6-4-5-7-14(11)19-10-13(18)15-12(17)8-9-20-15/h4-9H,10H2,1-3H3
InChIKeyLTEVWSHFDJGGKJ-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.28
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-bromothiophen-2-yl)-2-(2-tert-butylphenoxy)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-(3-bromothiophen-2-yl)-2-[2-(hydroxymethyl)phenoxy]ethanone
CID 63654295
2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]benzonitrile
CID 62030999
2-(2-tert-butylphenoxy)acetamide
CID 17051379
lithium 2-(2-tert-butylphenoxy)acetate
CID 19205698
1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone
CID 43799889
1-(3-bromothiophen-2-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
CID 43799801
2-(4-bromo-2-propan-2-ylphenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 115402471
1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone
CID 107169832
acetyl 2-(2-tert-butylphenoxy)acetate
CID 87336572
1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone
CID 115766248
1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone
CID 43803922
2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 102975127

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(2-tert-butylphenoxy)ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(2-tert-butylphenoxy)ethanone (CID 43799738) is 1-(3-bromothiophen-2-yl)-2-(2-tert-butylphenoxy)ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(2-tert-butylphenoxy)ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(2-tert-butylphenoxy)ethanone is CC(C)(C)c1ccccc1OCC(=O)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(2-tert-butylphenoxy)ethanone?
The InChIKey is LTEVWSHFDJGGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2S/c1-16(2,3)11-6-4-5-7-14(11)19-10-13(18)15-12(17)8-9-20-15/h4-9H,10H2,1-3H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(2-tert-butylphenoxy)ethanone?
1-(3-bromothiophen-2-yl)-2-(2-tert-butylphenoxy)ethanone has a molecular weight of 353.28 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-(2-tert-butylphenoxy)ethanone is sourced from PubChem (CID 43799738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).