1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanone

C9H9BrO2S — CID 116873739

IUPAC1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanone
SMILESCC(=O)C1(c2cc(Br)cs2)COC1
InChIInChI=1S/C9H9BrO2S/c1-6(11)9(4-12-5-9)8-2-7(10)3-13-8/h2-3H,4-5H2,1H3
InChIKeyCNGXPZFFLXZWAE-UHFFFAOYSA-N
MW261.14 g/mol
LogP2.37
Rot. Bonds2

About 1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanone

1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanone (PubChem CID 116873739) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is 1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanone
PubChem CID116873739
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Name1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanone
SMILESCC(=O)C1(c2cc(Br)cs2)COC1
InChIInChI=1S/C9H9BrO2S/c1-6(11)9(4-12-5-9)8-2-7(10)3-13-8/h2-3H,4-5H2,1H3
InChIKeyCNGXPZFFLXZWAE-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(4-bromothiophen-2-yl)cyclopropane-1-carboxylate
CID 116964001
2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid
CID 116872211
[3-(4-bromothiophen-2-yl)oxetan-3-yl]methanamine
CID 116829631
2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-3-methylbutan-1-ol
CID 116875387
3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]benzoic acid
CID 116872233
2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanethiol
CID 116872566
N-[[3-(4-bromothiophen-2-yl)oxetan-3-yl]methyl]propan-2-amine
CID 116870593
methyl 3-(4-bromothiophene-2-carbonyl)oxetane-3-carboxylate
CID 116922499
3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-1-methylpiperazine
CID 116874110
[1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclobutyl]methanamine
CID 116874944
3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-N-methylaniline
CID 116871185
1-(4-bromothiophen-2-yl)cyclohexan-1-ol
CID 58591311

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanone?
The IUPAC name of 1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanone (CID 116873739) is 1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanone.
What is the SMILES notation for 1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanone?
The canonical SMILES for 1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanone is CC(=O)C1(c2cc(Br)cs2)COC1.
What is the InChIKey of 1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanone?
The InChIKey is CNGXPZFFLXZWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2S/c1-6(11)9(4-12-5-9)8-2-7(10)3-13-8/h2-3H,4-5H2,1H3.
What are the key properties of 1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanone?
1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanone has a molecular weight of 261.14 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanone is sourced from PubChem (CID 116873739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).