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

C10H13BrOS — CID 105117350

IUPAC1-(5-bromothiophen-3-yl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1csc(Br)c1
InChIInChI=1S/C10H13BrOS/c1-3-7(4-2)10(12)8-5-9(11)13-6-8/h5-7H,3-4H2,1-2H3
InChIKeyIFIAONCGGTYSMB-UHFFFAOYSA-N
MW261.18 g/mol
LogP4.13
Rot. Bonds4

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

1-(5-bromothiophen-3-yl)-2-ethylbutan-1-one (PubChem CID 105117350) has the molecular formula C10H13BrOS and a molecular weight of 261.18 g/mol. Its IUPAC name is 1-(5-bromothiophen-3-yl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(5-bromothiophen-3-yl)-2-ethylbutan-1-one
PubChem CID105117350
Molecular FormulaC10H13BrOS
Molecular Weight261.18 g/mol
Exact Mass259.99
IUPAC Name1-(5-bromothiophen-3-yl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1csc(Br)c1
InChIInChI=1S/C10H13BrOS/c1-3-7(4-2)10(12)8-5-9(11)13-6-8/h5-7H,3-4H2,1-2H3
InChIKeyIFIAONCGGTYSMB-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one
CID 114329579
5-bromo-N-(ethyl-methyl-oxo-λ6-sulfanylidene)thiophene-3-carboxamide
CID 130892686
1-(5-bromothiophen-3-yl)hexan-1-one
CID 105087588
1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one
CID 115785666
5-bromo-N-(3-oxopentan-2-yl)thiophene-3-carboxamide
CID 107961893
(5-bromothiophen-3-yl)-(4-ethylphenyl)methanone
CID 105085904
1-(5-bromothiophen-3-yl)heptan-1-one
CID 105086762
1-(5-bromothiophen-3-yl)-2-methoxyethanone
CID 105114983
5-bromo-N-(4-bromo-2-ethylbutyl)thiophene-3-carboxamide
CID 107966179
5-bromo-N-(2-hydroxypropyl)thiophene-3-carboxamide
CID 43418201
5-bromo-N,N-bis(3-methylbutyl)thiophene-3-carboxamide
CID 63525816
N-[(2S)-1-aminopropan-2-yl]-5-bromothiophene-3-carboxamide
CID 120505953

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-3-yl)-2-ethylbutan-1-one?
The IUPAC name of 1-(5-bromothiophen-3-yl)-2-ethylbutan-1-one (CID 105117350) is 1-(5-bromothiophen-3-yl)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(5-bromothiophen-3-yl)-2-ethylbutan-1-one?
The canonical SMILES for 1-(5-bromothiophen-3-yl)-2-ethylbutan-1-one is CCC(CC)C(=O)c1csc(Br)c1.
What is the InChIKey of 1-(5-bromothiophen-3-yl)-2-ethylbutan-1-one?
The InChIKey is IFIAONCGGTYSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrOS/c1-3-7(4-2)10(12)8-5-9(11)13-6-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(5-bromothiophen-3-yl)-2-ethylbutan-1-one?
1-(5-bromothiophen-3-yl)-2-ethylbutan-1-one has a molecular weight of 261.18 g/mol, XLogP of 4.13, 4 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-ethylbutan-1-one is sourced from PubChem (CID 105117350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).