2,5-dibromo-3-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]thiophene

C12H15Br3OS — CID 103165824

IUPAC2,5-dibromo-3-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]thiophene
SMILESCCOC1CC(CC(Br)c2cc(Br)sc2Br)C1
InChIInChI=1S/C12H15Br3OS/c1-2-16-8-3-7(4-8)5-10(13)9-6-11(14)17-12(9)15/h6-8,10H,2-5H2,1H3
InChIKeyCQJDYFJYJZTAQR-UHFFFAOYSA-N
MW447.03 g/mol
LogP5.91
Rot. Bonds5

About 2,5-dibromo-3-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]thiophene

2,5-dibromo-3-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]thiophene (PubChem CID 103165824) has the molecular formula C12H15Br3OS and a molecular weight of 447.03 g/mol. Its IUPAC name is 2,5-dibromo-3-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]thiophene
PubChem CID103165824
Molecular FormulaC12H15Br3OS
Molecular Weight447.03 g/mol
Exact Mass443.84
IUPAC Name2,5-dibromo-3-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]thiophene
SMILESCCOC1CC(CC(Br)c2cc(Br)sc2Br)C1
InChIInChI=1S/C12H15Br3OS/c1-2-16-8-3-7(4-8)5-10(13)9-6-11(14)17-12(9)15/h6-8,10H,2-5H2,1H3
InChIKeyCQJDYFJYJZTAQR-UHFFFAOYSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.03
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene
CID 103165899
4-bromo-2-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1-methoxybenzene
CID 103165706
N-[1-(5-bromo-2-methylthiophen-3-yl)-2-(3-ethoxycyclobutyl)ethyl]propan-1-amine
CID 103163194
1-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]naphthalene
CID 103165911
2-(3-ethoxycyclobutyl)-1-(2,4,5-trimethylphenyl)ethanamine
CID 103168825
4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-1,2-diethylbenzene
CID 103166003
1-(3-bromo-5-methylthiophen-2-yl)-2-(3-ethoxycyclobutyl)ethanol
CID 103165479
1-(2-bromo-4,5-dimethoxyphenyl)-2-(3-ethoxycyclobutyl)ethanamine
CID 103162727
2-[1-chloro-2-(3-ethoxycyclobutyl)ethyl]-3,5-dimethylthiophene
CID 103165987
1-bromo-4-[2-bromo-3-(3-ethoxycyclobutyl)propyl]benzene
CID 103166521
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-ethoxycyclobutyl)ethanamine
CID 103162744
2-cyclohexyl-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
CID 43493192

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]thiophene (CID 103165824) is 2,5-dibromo-3-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]thiophene is CCOC1CC(CC(Br)c2cc(Br)sc2Br)C1.
What is the InChIKey of 2,5-dibromo-3-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]thiophene?
The InChIKey is CQJDYFJYJZTAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br3OS/c1-2-16-8-3-7(4-8)5-10(13)9-6-11(14)17-12(9)15/h6-8,10H,2-5H2,1H3.
What are the key properties of 2,5-dibromo-3-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]thiophene?
2,5-dibromo-3-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]thiophene has a molecular weight of 447.03 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]thiophene is sourced from PubChem (CID 103165824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).