2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone

C13H11BrO3S2 — CID 114967413

IUPAC2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)Cc2ccc(Br)s2)cc1
InChIInChI=1S/C13H11BrO3S2/c1-19(16,17)11-5-2-9(3-6-11)12(15)8-10-4-7-13(14)18-10/h2-7H,8H2,1H3
InChIKeyFFEFGUHVGHQNMP-UHFFFAOYSA-N
MW359.27 g/mol
LogP3.34
Rot. Bonds4

About 2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone

2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone (PubChem CID 114967413) has the molecular formula C13H11BrO3S2 and a molecular weight of 359.27 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone
PubChem CID114967413
Molecular FormulaC13H11BrO3S2
Molecular Weight359.27 g/mol
Exact Mass357.93
IUPAC Name2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)Cc2ccc(Br)s2)cc1
InChIInChI=1S/C13H11BrO3S2/c1-19(16,17)11-5-2-9(3-6-11)12(15)8-10-4-7-13(14)18-10/h2-7H,8H2,1H3
InChIKeyFFEFGUHVGHQNMP-UHFFFAOYSA-N
XLogP3.34
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-ethylthiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 114967807
(5-bromothiophen-2-yl)-(4-methylsulfonylphenyl)methanone
CID 61102051
1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone
CID 116553879
2-bromo-5-[(4-methylsulfonylphenyl)sulfanylmethyl]thiophene
CID 55139237
1-(3-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethanone
CID 82809288
2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone
CID 114967422
2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804583
2-(5-bromothiophen-2-yl)-1-(2,4,5-trimethylfuran-3-yl)ethanone
CID 114967414
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone
CID 22350061
2-amino-1-(4-methylsulfonylphenyl)ethanone
CID 2763582
2-(2-bromo-5-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 114968196
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 115789501

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone (CID 114967413) is 2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccc(C(=O)Cc2ccc(Br)s2)cc1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone?
The InChIKey is FFEFGUHVGHQNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3S2/c1-19(16,17)11-5-2-9(3-6-11)12(15)8-10-4-7-13(14)18-10/h2-7H,8H2,1H3.
What are the key properties of 2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone?
2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone has a molecular weight of 359.27 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 114967413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).