4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene

C13H12BrIOS — CID 79691202

IUPAC4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene
SMILESCOc1ccc(CC(Br)c2csc(I)c2)cc1
InChIInChI=1S/C13H12BrIOS/c1-16-11-4-2-9(3-5-11)6-12(14)10-7-13(15)17-8-10/h2-5,7-8,12H,6H2,1H3
InChIKeyPWEWNZORBRRONO-UHFFFAOYSA-N
MW423.11 g/mol
LogP5.04
Rot. Bonds4

About 4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene

4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene (PubChem CID 79691202) has the molecular formula C13H12BrIOS and a molecular weight of 423.11 g/mol. Its IUPAC name is 4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene.

Molecular Properties

Compound Name4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene
PubChem CID79691202
Molecular FormulaC13H12BrIOS
Molecular Weight423.11 g/mol
Exact Mass421.88
IUPAC Name4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene
SMILESCOc1ccc(CC(Br)c2csc(I)c2)cc1
InChIInChI=1S/C13H12BrIOS/c1-16-11-4-2-9(3-5-11)6-12(14)10-7-13(15)17-8-10/h2-5,7-8,12H,6H2,1H3
InChIKeyPWEWNZORBRRONO-UHFFFAOYSA-N
XLogP5.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.11
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-iodothiophene
CID 79691582
4-(1-bromo-2-phenylethyl)-2-iodothiophene
CID 79692130
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437164
4-[1-bromo-2-(4-methoxyphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284823
2-[2-bromo-2-(5-iodothiophen-3-yl)ethyl]-5-methylpyridine
CID 79690130
(2,5-dimethoxyphenyl)-(5-iodothiophen-3-yl)methanol
CID 79684219
1-(5-iodothiophen-3-yl)-N-methyl-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 115843418
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
2-[1-bromo-2-(4-methoxyphenyl)ethyl]-1-benzofuran
CID 63542413
3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene
CID 55199934
2-bromo-4-[1-bromo-2-(4-chlorophenyl)ethyl]thiophene
CID 107965781
4-bromo-1-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-methoxybenzene
CID 115370103

Frequently Asked Questions

What is the IUPAC name of 4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene?
The IUPAC name of 4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene (CID 79691202) is 4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene.
What is the SMILES notation for 4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene?
The canonical SMILES for 4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene is COc1ccc(CC(Br)c2csc(I)c2)cc1.
What is the InChIKey of 4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene?
The InChIKey is PWEWNZORBRRONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrIOS/c1-16-11-4-2-9(3-5-11)6-12(14)10-7-13(15)17-8-10/h2-5,7-8,12H,6H2,1H3.
What are the key properties of 4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene?
4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene has a molecular weight of 423.11 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene is sourced from PubChem (CID 79691202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).