1-(5-bromothiophen-3-yl)-2-methylbutan-1-one

C9H11BrOS — CID 105119367

IUPAC1-(5-bromothiophen-3-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1csc(Br)c1
InChIInChI=1S/C9H11BrOS/c1-3-6(2)9(11)7-4-8(10)12-5-7/h4-6H,3H2,1-2H3
InChIKeyXKNZSORZJJNPJV-UHFFFAOYSA-N
MW247.16 g/mol
LogP3.74
Rot. Bonds3

About 1-(5-bromothiophen-3-yl)-2-methylbutan-1-one

1-(5-bromothiophen-3-yl)-2-methylbutan-1-one (PubChem CID 105119367) has the molecular formula C9H11BrOS and a molecular weight of 247.16 g/mol. Its IUPAC name is 1-(5-bromothiophen-3-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(5-bromothiophen-3-yl)-2-methylbutan-1-one
PubChem CID105119367
Molecular FormulaC9H11BrOS
Molecular Weight247.16 g/mol
Exact Mass245.97
IUPAC Name1-(5-bromothiophen-3-yl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1csc(Br)c1
InChIInChI=1S/C9H11BrOS/c1-3-6(2)9(11)7-4-8(10)12-5-7/h4-6H,3H2,1-2H3
InChIKeyXKNZSORZJJNPJV-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Bromo-1-(thiophen-3-yl)ethan-1-one
CID 2776379
1-(5-Bromo-4-methylthiophen-2-yl)ethan-1-one
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1-(Thiophen-3-yl)propan-1-one
CID 529944
1-(2-Bromothiophen-3-yl)ethan-1-one
CID 12079025
1-(Thiophen-3-yl)butan-1-one
CID 20158043
2,2-Dimethyl-1-thiophen-3-ylpropan-1-one
CID 14814641
1-(5-Bromo-2-iodothiophen-3-yl)ethan-1-one
CID 165997422
1-(5-Bromothiophen-3-yl)-2,2,2-trifluoroethanone
CID 67324122
Cyclopropyl(3-thienyl)methanone
CID 573770
3-Valerylthiophene
CID 3678167
2-(3-Thenoyl)propane
CID 14814632
2-[(2-Bromothiophen-3-yl)methyl]-3-methylcyclohex-2-en-1-one
CID 12184116

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-3-yl)-2-methylbutan-1-one?
The IUPAC name of 1-(5-bromothiophen-3-yl)-2-methylbutan-1-one (CID 105119367) is 1-(5-bromothiophen-3-yl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(5-bromothiophen-3-yl)-2-methylbutan-1-one?
The canonical SMILES for 1-(5-bromothiophen-3-yl)-2-methylbutan-1-one is CCC(C)C(=O)c1csc(Br)c1.
What is the InChIKey of 1-(5-bromothiophen-3-yl)-2-methylbutan-1-one?
The InChIKey is XKNZSORZJJNPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrOS/c1-3-6(2)9(11)7-4-8(10)12-5-7/h4-6H,3H2,1-2H3.
What are the key properties of 1-(5-bromothiophen-3-yl)-2-methylbutan-1-one?
1-(5-bromothiophen-3-yl)-2-methylbutan-1-one has a molecular weight of 247.16 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-3-yl)-2-methylbutan-1-one is sourced from PubChem (CID 105119367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).