1-(4-bromo-5-chlorothiophen-2-yl)-2-ethylbutan-1-one

C10H12BrClOS — CID 102826873

IUPAC1-(4-bromo-5-chlorothiophen-2-yl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C10H12BrClOS/c1-3-6(4-2)9(13)8-5-7(11)10(12)14-8/h5-6H,3-4H2,1-2H3
InChIKeyGMHQWADUTRWEBD-UHFFFAOYSA-N
MW295.63 g/mol
LogP4.78
Rot. Bonds4

About 1-(4-bromo-5-chlorothiophen-2-yl)-2-ethylbutan-1-one

1-(4-bromo-5-chlorothiophen-2-yl)-2-ethylbutan-1-one (PubChem CID 102826873) has the molecular formula C10H12BrClOS and a molecular weight of 295.63 g/mol. Its IUPAC name is 1-(4-bromo-5-chlorothiophen-2-yl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-5-chlorothiophen-2-yl)-2-ethylbutan-1-one
PubChem CID102826873
Molecular FormulaC10H12BrClOS
Molecular Weight295.63 g/mol
Exact Mass293.95
IUPAC Name1-(4-bromo-5-chlorothiophen-2-yl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C10H12BrClOS/c1-3-6(4-2)9(13)8-5-7(11)10(12)14-8/h5-6H,3-4H2,1-2H3
InChIKeyGMHQWADUTRWEBD-UHFFFAOYSA-N
XLogP4.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.63
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dichlorothiophen-3-yl)-2-ethylbutan-1-one
CID 43344748
tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate
CID 119081516
methyl 4-(4-bromo-5-chlorothiophen-2-yl)-2-methylidene-4-oxobutanoate
CID 142420227
(4-bromo-5-chlorothiophen-2-yl)-phenylmethanone
CID 102826743
1-(4-bromo-5-chlorothiophen-2-yl)-2-(2,5-dimethylphenyl)ethanone
CID 102826790
(4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone
CID 106826690
(4-bromo-5-chlorothiophen-2-yl)-(2,6-dichlorophenyl)methanone
CID 102826843
4-bromo-5-chloro-N-[(2R)-1-phenylpentan-2-yl]thiophene-2-carboxamide
CID 58201566
2-ethyl-1-(5-ethylthiophen-2-yl)butan-1-one
CID 43160928
(4-bromo-5-chlorothiophen-2-yl)-(2,5-dibromophenyl)methanone
CID 102826777
(4-aminophenyl)-(4-bromo-5-chlorothiophen-2-yl)methanone
CID 102837635
1-(5-bromothiophen-3-yl)-2-ethylbutan-1-one
CID 105117350

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-2-ethylbutan-1-one?
The IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-2-ethylbutan-1-one (CID 102826873) is 1-(4-bromo-5-chlorothiophen-2-yl)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(4-bromo-5-chlorothiophen-2-yl)-2-ethylbutan-1-one?
The canonical SMILES for 1-(4-bromo-5-chlorothiophen-2-yl)-2-ethylbutan-1-one is CCC(CC)C(=O)c1cc(Br)c(Cl)s1.
What is the InChIKey of 1-(4-bromo-5-chlorothiophen-2-yl)-2-ethylbutan-1-one?
The InChIKey is GMHQWADUTRWEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClOS/c1-3-6(4-2)9(13)8-5-7(11)10(12)14-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(4-bromo-5-chlorothiophen-2-yl)-2-ethylbutan-1-one?
1-(4-bromo-5-chlorothiophen-2-yl)-2-ethylbutan-1-one has a molecular weight of 295.63 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chlorothiophen-2-yl)-2-ethylbutan-1-one is sourced from PubChem (CID 102826873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).