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

C12H9BrClIS — CID 79691582

IUPAC4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-iodothiophene
SMILESClc1ccc(CC(Br)c2csc(I)c2)cc1
InChIInChI=1S/C12H9BrClIS/c13-11(9-6-12(15)16-7-9)5-8-1-3-10(14)4-2-8/h1-4,6-7,11H,5H2
InChIKeySKBMXGZXPPYGJU-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.68
Rot. Bonds3

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

4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-iodothiophene (PubChem CID 79691582) has the molecular formula C12H9BrClIS and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-iodothiophene.

Molecular Properties

Compound Name4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-iodothiophene
PubChem CID79691582
Molecular FormulaC12H9BrClIS
Molecular Weight427.53 g/mol
Exact Mass425.83
IUPAC Name4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-iodothiophene
SMILESClc1ccc(CC(Br)c2csc(I)c2)cc1
InChIInChI=1S/C12H9BrClIS/c13-11(9-6-12(15)16-7-9)5-8-1-3-10(14)4-2-8/h1-4,6-7,11H,5H2
InChIKeySKBMXGZXPPYGJU-UHFFFAOYSA-N
XLogP5.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[1-bromo-2-(4-chlorophenyl)ethyl]thiophene
CID 107965781
4-(1-bromo-2-phenylethyl)-2-iodothiophene
CID 79692130
4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene
CID 79691202
1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-iodobenzene
CID 63543126
4-[chloro-(4-chlorophenyl)methyl]-2-iodothiophene
CID 79684464
1-[1-bromo-2-(4-chlorophenyl)ethyl]-3-chlorobenzene
CID 63543130
2-[2-bromo-2-(5-iodothiophen-3-yl)ethyl]-5-methylpyridine
CID 79690130
4-[1-bromo-2-(4-chlorophenyl)ethyl]-1-chloro-2-fluorobenzene
CID 107993413
4-[2-bromo-2-(4-chlorophenyl)ethyl]-1,2-dichlorobenzene
CID 63437197
2-(2,5-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
CID 115863017
4-[2-bromo-2-(4-chlorophenyl)ethyl]-1,2-dimethylbenzene
CID 63437552
2-[bromo-(5-iodothiophen-3-yl)methyl]-5-chlorothiophene
CID 79683516

Frequently Asked Questions

What is the IUPAC name of 4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-iodothiophene?
The IUPAC name of 4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-iodothiophene (CID 79691582) is 4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-iodothiophene.
What is the SMILES notation for 4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-iodothiophene?
The canonical SMILES for 4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-iodothiophene is Clc1ccc(CC(Br)c2csc(I)c2)cc1.
What is the InChIKey of 4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-iodothiophene?
The InChIKey is SKBMXGZXPPYGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClIS/c13-11(9-6-12(15)16-7-9)5-8-1-3-10(14)4-2-8/h1-4,6-7,11H,5H2.
What are the key properties of 4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-iodothiophene?
4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-iodothiophene has a molecular weight of 427.53 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-iodothiophene is sourced from PubChem (CID 79691582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).