1-(4-bromothiophen-2-yl)-1-propoxybutan-2-one

C11H15BrO2S — CID 83225379

IUPAC1-(4-bromothiophen-2-yl)-1-propoxybutan-2-one
SMILESCCCOC(C(=O)CC)c1cc(Br)cs1
InChIInChI=1S/C11H15BrO2S/c1-3-5-14-11(9(13)4-2)10-6-8(12)7-15-10/h6-7,11H,3-5H2,1-2H3
InChIKeyXJLQZRXRKJEOTE-UHFFFAOYSA-N
MW291.21 g/mol
LogP3.96
Rot. Bonds6

About 1-(4-bromothiophen-2-yl)-1-propoxybutan-2-one

1-(4-bromothiophen-2-yl)-1-propoxybutan-2-one (PubChem CID 83225379) has the molecular formula C11H15BrO2S and a molecular weight of 291.21 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-1-propoxybutan-2-one.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-1-propoxybutan-2-one
PubChem CID83225379
Molecular FormulaC11H15BrO2S
Molecular Weight291.21 g/mol
Exact Mass290.00
IUPAC Name1-(4-bromothiophen-2-yl)-1-propoxybutan-2-one
SMILESCCCOC(C(=O)CC)c1cc(Br)cs1
InChIInChI=1S/C11H15BrO2S/c1-3-5-14-11(9(13)4-2)10-6-8(12)7-15-10/h6-7,11H,3-5H2,1-2H3
InChIKeyXJLQZRXRKJEOTE-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one
CID 83225505
ethyl 2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetate
CID 116914263
ethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride
CID 171245711
1-(2,6-dimethylphenyl)-1-propoxybutan-2-one
CID 83225378
1-(4-bromothiophen-2-yl)-2-propoxyethanamine
CID 79575561
4-bromo-2-pentan-3-ylthiophene
CID 82390181
[1-(4-bromothiophen-2-yl)-2-propoxyethyl]hydrazine
CID 105222366
amino 2-(4-bromothiophen-2-yl)propanoate
CID 90857194
4-(4-bromothiophen-2-yl)-2,2-dimethyl-4-(methylamino)butanoic acid
CID 116953738
1-(4-bromothiophen-2-yl)-2-ethoxyethanol
CID 79567182
3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid
CID 107355391
1-(4-bromothiophen-2-yl)ethanol
CID 12792392

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-1-propoxybutan-2-one?
The IUPAC name of 1-(4-bromothiophen-2-yl)-1-propoxybutan-2-one (CID 83225379) is 1-(4-bromothiophen-2-yl)-1-propoxybutan-2-one.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-1-propoxybutan-2-one?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-1-propoxybutan-2-one is CCCOC(C(=O)CC)c1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-1-propoxybutan-2-one?
The InChIKey is XJLQZRXRKJEOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2S/c1-3-5-14-11(9(13)4-2)10-6-8(12)7-15-10/h6-7,11H,3-5H2,1-2H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-1-propoxybutan-2-one?
1-(4-bromothiophen-2-yl)-1-propoxybutan-2-one has a molecular weight of 291.21 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-1-propoxybutan-2-one is sourced from PubChem (CID 83225379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).