2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene

C15H16Br2OS — CID 104661842

IUPAC2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene
SMILESCCOc1ccc(C(Br)c2sccc2CC)cc1Br
InChIInChI=1S/C15H16Br2OS/c1-3-10-7-8-19-15(10)14(17)11-5-6-13(18-4-2)12(16)9-11/h5-9,14H,3-4H2,1-2H3
InChIKeyXXWWWPDSXZGGSC-UHFFFAOYSA-N
MW404.17 g/mol
LogP5.96
Rot. Bonds5

About 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene

2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene (PubChem CID 104661842) has the molecular formula C15H16Br2OS and a molecular weight of 404.17 g/mol. Its IUPAC name is 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene.

Molecular Properties

Compound Name2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene
PubChem CID104661842
Molecular FormulaC15H16Br2OS
Molecular Weight404.17 g/mol
Exact Mass401.93
IUPAC Name2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene
SMILESCCOc1ccc(C(Br)c2sccc2CC)cc1Br
InChIInChI=1S/C15H16Br2OS/c1-3-10-7-8-19-15(10)14(17)11-5-6-13(18-4-2)12(16)9-11/h5-9,14H,3-4H2,1-2H3
InChIKeyXXWWWPDSXZGGSC-UHFFFAOYSA-N
XLogP5.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.17
LogP ≤ 55.96
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

2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene
CID 79975064
2-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-3-ethylthiophene
CID 79975271
2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene
CID 104661812
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(3-methylthiophen-2-yl)methanamine
CID 104657472
2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-3-ethylthiophene
CID 79976512
N-[(5-bromo-2-ethoxyphenyl)-(3-ethylthiophen-2-yl)methyl]ethanamine
CID 79972309
N-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 104657711
(3-bromo-4-ethoxyphenyl)-(3-ethylthiophen-2-yl)methanone
CID 104656774
2,3-dibromo-5-[bromo-(3-ethylthiophen-2-yl)methyl]thiophene
CID 80534116
1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene
CID 104661793

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene?
The IUPAC name of 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene (CID 104661842) is 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene.
What is the SMILES notation for 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene?
The canonical SMILES for 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene is CCOc1ccc(C(Br)c2sccc2CC)cc1Br.
What is the InChIKey of 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene?
The InChIKey is XXWWWPDSXZGGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2OS/c1-3-10-7-8-19-15(10)14(17)11-5-6-13(18-4-2)12(16)9-11/h5-9,14H,3-4H2,1-2H3.
What are the key properties of 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene?
2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene has a molecular weight of 404.17 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-3-ethylthiophene is sourced from PubChem (CID 104661842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).