1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanone

C11H13BrO2S — CID 105091941

IUPAC1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)c1csc(Br)c1
InChIInChI=1S/C11H13BrO2S/c12-11-6-9(7-15-11)10(13)5-8-1-3-14-4-2-8/h6-8H,1-5H2
InChIKeyXYNUJOPSTNNFBP-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.51
Rot. Bonds3

About 1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanone

1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanone (PubChem CID 105091941) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is 1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanone
PubChem CID105091941
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Name1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)c1csc(Br)c1
InChIInChI=1S/C11H13BrO2S/c12-11-6-9(7-15-11)10(13)5-8-1-3-14-4-2-8/h6-8H,1-5H2
InChIKeyXYNUJOPSTNNFBP-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-methyl-N-(oxan-4-ylmethyl)thiophene-3-carboxamide
CID 63707382
1-(3-bromo-4-fluorophenyl)-2-(oxan-4-yl)ethanone
CID 82809279
1-(5-methylfuran-3-yl)-2-(oxan-4-yl)ethanone
CID 114969173
1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone
CID 116609881
5-bromo-N-(oxan-3-ylmethyl)thiophene-3-carboxamide
CID 61019351
1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone
CID 114969186
1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone
CID 55181010
1-(3-bromo-2-fluorophenyl)-2-(oxan-4-yl)ethanone
CID 107957108
1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanamine
CID 105138713
(5-bromothiophen-3-yl)-cyclohexylmethanone
CID 105076809
1-(5-bromothiophen-3-yl)-2-methoxyethanone
CID 105114983
1-(5-methylthiophen-3-yl)-2-piperidin-4-ylethanone
CID 58514712

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanone (CID 105091941) is 1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)c1csc(Br)c1.
What is the InChIKey of 1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanone?
The InChIKey is XYNUJOPSTNNFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c12-11-6-9(7-15-11)10(13)5-8-1-3-14-4-2-8/h6-8H,1-5H2.
What are the key properties of 1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanone?
1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanone has a molecular weight of 289.19 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 105091941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).