1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone

C13H11BrO4S2 — CID 43803922

IUPAC1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone
SMILESCS(=O)(=O)c1ccc(OCC(=O)c2sccc2Br)cc1
InChIInChI=1S/C13H11BrO4S2/c1-20(16,17)10-4-2-9(3-5-10)18-8-12(15)13-11(14)6-7-19-13/h2-7H,8H2,1H3
InChIKeyBDEWZPAFSHADJM-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.18
Rot. Bonds5

About 1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone

1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone (PubChem CID 43803922) has the molecular formula C13H11BrO4S2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone
PubChem CID43803922
Molecular FormulaC13H11BrO4S2
Molecular Weight375.27 g/mol
Exact Mass373.93
IUPAC Name1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone
SMILESCS(=O)(=O)c1ccc(OCC(=O)c2sccc2Br)cc1
InChIInChI=1S/C13H11BrO4S2/c1-20(16,17)10-4-2-9(3-5-10)18-8-12(15)13-11(14)6-7-19-13/h2-7H,8H2,1H3
InChIKeyBDEWZPAFSHADJM-UHFFFAOYSA-N
XLogP3.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-3-fluorophenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 65201508
1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone
CID 107169832
1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone
CID 43799889
1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone
CID 103201861
6-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 62033653
N-methyl-2-(4-methylsulfonylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 51174659
1-(3-bromothiophen-2-yl)-2-(2-tert-butylphenoxy)ethanone
CID 43799738
7-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 114939921
1-(3-bromothiophen-2-yl)-2-[2-(hydroxymethyl)phenoxy]ethanone
CID 63654295
N-[2-[5-[2-(4-methylsulfonylphenoxy)acetyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 55450165
2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 102975127
2-(4-bromo-2-propan-2-ylphenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 115402471

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone (CID 43803922) is 1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone is CS(=O)(=O)c1ccc(OCC(=O)c2sccc2Br)cc1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone?
The InChIKey is BDEWZPAFSHADJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO4S2/c1-20(16,17)10-4-2-9(3-5-10)18-8-12(15)13-11(14)6-7-19-13/h2-7H,8H2,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone?
1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone has a molecular weight of 375.27 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone is sourced from PubChem (CID 43803922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).