4-(5-bromothiophen-2-yl)-3-methylbutan-2-one

C9H11BrOS — CID 60997090

IUPAC4-(5-bromothiophen-2-yl)-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1ccc(Br)s1
InChIInChI=1S/C9H11BrOS/c1-6(7(2)11)5-8-3-4-9(10)12-8/h3-4,6H,5H2,1-2H3
InChIKeyFVYGMEZAYQEAMQ-UHFFFAOYSA-N
MW247.16 g/mol
LogP3.28
Rot. Bonds3

About 4-(5-bromothiophen-2-yl)-3-methylbutan-2-one

4-(5-bromothiophen-2-yl)-3-methylbutan-2-one (PubChem CID 60997090) has the molecular formula C9H11BrOS and a molecular weight of 247.16 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-3-methylbutan-2-one
PubChem CID60997090
Molecular FormulaC9H11BrOS
Molecular Weight247.16 g/mol
Exact Mass245.97
IUPAC Name4-(5-bromothiophen-2-yl)-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1ccc(Br)s1
InChIInChI=1S/C9H11BrOS/c1-6(7(2)11)5-8-3-4-9(10)12-8/h3-4,6H,5H2,1-2H3
InChIKeyFVYGMEZAYQEAMQ-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentan-2-one
CID 103344007
1-(5-bromothiophen-2-yl)-2-methylheptan-4-one
CID 83934989
2-bromo-5-(3-chloro-2-methylpropyl)thiophene
CID 66036533
1-(5-bromothiophen-2-yl)-N-methylpropan-2-amine
CID 62602112
1-(5-bromothiophen-2-yl)-3-methylpentan-2-ol
CID 63718703
3-[[2-(5-bromothiophen-2-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 119228438
(2S)-3-(5-bromothiophen-2-yl)-2-(oxomethylamino)propanoic acid;fermium
CID 166481901
(2S)-2-[(5-bromothiophen-2-yl)methoxy]propanoic acid
CID 104875968
3-[4-[[2-(5-bromothiophen-2-yl)acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541133
2-[1-(5-bromothiophen-2-yl)propan-2-yl]propane-1,3-diamine
CID 83934966
3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
CID 19020081
(2R)-2-[(5-bromothiophen-2-yl)methylamino]-4-methylpentanoic acid
CID 120511455

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-3-methylbutan-2-one?
The IUPAC name of 4-(5-bromothiophen-2-yl)-3-methylbutan-2-one (CID 60997090) is 4-(5-bromothiophen-2-yl)-3-methylbutan-2-one.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-3-methylbutan-2-one?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-3-methylbutan-2-one is CC(=O)C(C)Cc1ccc(Br)s1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-3-methylbutan-2-one?
The InChIKey is FVYGMEZAYQEAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrOS/c1-6(7(2)11)5-8-3-4-9(10)12-8/h3-4,6H,5H2,1-2H3.
What are the key properties of 4-(5-bromothiophen-2-yl)-3-methylbutan-2-one?
4-(5-bromothiophen-2-yl)-3-methylbutan-2-one has a molecular weight of 247.16 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-3-methylbutan-2-one is sourced from PubChem (CID 60997090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).