1-(4-bromothiophen-3-yl)-2-(3-ethoxycyclobutyl)ethanone

C12H15BrO2S — CID 103167972

IUPAC1-(4-bromothiophen-3-yl)-2-(3-ethoxycyclobutyl)ethanone
SMILESCCOC1CC(CC(=O)c2cscc2Br)C1
InChIInChI=1S/C12H15BrO2S/c1-2-15-9-3-8(4-9)5-12(14)10-6-16-7-11(10)13/h6-9H,2-5H2,1H3
InChIKeyKKGIEJPUQVFUOQ-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.90
Rot. Bonds5

About 1-(4-bromothiophen-3-yl)-2-(3-ethoxycyclobutyl)ethanone

1-(4-bromothiophen-3-yl)-2-(3-ethoxycyclobutyl)ethanone (PubChem CID 103167972) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2-(3-ethoxycyclobutyl)ethanone.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2-(3-ethoxycyclobutyl)ethanone
PubChem CID103167972
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name1-(4-bromothiophen-3-yl)-2-(3-ethoxycyclobutyl)ethanone
SMILESCCOC1CC(CC(=O)c2cscc2Br)C1
InChIInChI=1S/C12H15BrO2S/c1-2-15-9-3-8(4-9)5-12(14)10-6-16-7-11(10)13/h6-9H,2-5H2,1H3
InChIKeyKKGIEJPUQVFUOQ-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azetidin-3-yl)-1-(4-bromothiophen-3-yl)ethanone
CID 116582391
1-(2-chlorophenyl)-2-(3-ethoxycyclobutyl)ethanone
CID 103167728
2-(3-ethoxycyclobutyl)-1-(5-methylthiophen-2-yl)ethanone
CID 103162359
2-(3-ethoxycyclobutyl)-1-(2-fluoro-5-methylphenyl)ethanone
CID 103167821
2-(3-ethoxycyclobutyl)-1-[2-(2-methoxyethoxy)phenyl]ethanone
CID 103168074
1-(cyclopenten-1-yl)-2-(3-ethoxycyclobutyl)ethanone
CID 103162468
2-(3-ethoxycyclobutyl)-1-(1-methylindol-3-yl)ethanone
CID 103162400
N-(2-bromo-4-hydroxyphenyl)-2-(3-ethoxycyclobutyl)acetamide
CID 138015104
1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone
CID 79595837
1-(4-bromothiophen-3-yl)-2-(1-methylcyclopropyl)ethanone
CID 130914229
2-(3-ethoxycyclobutyl)-1-isoquinolin-8-ylethanone
CID 103168190
2-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid
CID 103162104

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-2-(3-ethoxycyclobutyl)ethanone?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2-(3-ethoxycyclobutyl)ethanone (CID 103167972) is 1-(4-bromothiophen-3-yl)-2-(3-ethoxycyclobutyl)ethanone.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2-(3-ethoxycyclobutyl)ethanone?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2-(3-ethoxycyclobutyl)ethanone is CCOC1CC(CC(=O)c2cscc2Br)C1.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2-(3-ethoxycyclobutyl)ethanone?
The InChIKey is KKGIEJPUQVFUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-2-15-9-3-8(4-9)5-12(14)10-6-16-7-11(10)13/h6-9H,2-5H2,1H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-2-(3-ethoxycyclobutyl)ethanone?
1-(4-bromothiophen-3-yl)-2-(3-ethoxycyclobutyl)ethanone has a molecular weight of 303.22 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-2-(3-ethoxycyclobutyl)ethanone is sourced from PubChem (CID 103167972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).