4-(1-bromo-2-phenylethyl)-2-iodothiophene

C12H10BrIS — CID 79692130

IUPAC4-(1-bromo-2-phenylethyl)-2-iodothiophene
SMILESBrC(Cc1ccccc1)c1csc(I)c1
InChIInChI=1S/C12H10BrIS/c13-11(10-7-12(14)15-8-10)6-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2
InChIKeyCJUFWMXOYXCFBU-UHFFFAOYSA-N
MW393.09 g/mol
LogP5.03
Rot. Bonds3

About 4-(1-bromo-2-phenylethyl)-2-iodothiophene

4-(1-bromo-2-phenylethyl)-2-iodothiophene (PubChem CID 79692130) has the molecular formula C12H10BrIS and a molecular weight of 393.09 g/mol. Its IUPAC name is 4-(1-bromo-2-phenylethyl)-2-iodothiophene.

Molecular Properties

Compound Name4-(1-bromo-2-phenylethyl)-2-iodothiophene
PubChem CID79692130
Molecular FormulaC12H10BrIS
Molecular Weight393.09 g/mol
Exact Mass391.87
IUPAC Name4-(1-bromo-2-phenylethyl)-2-iodothiophene
SMILESBrC(Cc1ccccc1)c1csc(I)c1
InChIInChI=1S/C12H10BrIS/c13-11(10-7-12(14)15-8-10)6-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2
InChIKeyCJUFWMXOYXCFBU-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.09
LogP ≤ 55.03
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'}

Analyze 4-(1-bromo-2-phenylethyl)-2-iodothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-iodothiophene
CID 79691582
4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene
CID 79691202
3-amino-1-(5-iodothiophen-3-yl)-2-phenylpropan-1-ol
CID 79692334
2-bromo-4-[1-bromo-2-(4-chlorophenyl)ethyl]thiophene
CID 107965781
1-(1-bromo-2-phenylethyl)-2-iodobenzene
CID 63529217
N-[(5-iodothiophen-3-yl)-phenylmethyl]ethanamine
CID 79693571
5-iodo-N-(1-phenylpropan-2-yl)thiophene-3-carboxamide
CID 79692781
5-(1-bromo-2-phenylethyl)-2,3-dihydro-1H-indene
CID 63440354
4-[bromo-(4-fluorophenyl)methyl]-2-iodothiophene
CID 79683828
N-ethyl-1-(5-iodothiophen-3-yl)-2-(3-methylphenyl)ethanamine
CID 79693155
1-(5-methylthiophen-3-yl)-2-phenylethanol
CID 65100081
2-bromo-5-(1-bromo-2-phenylethyl)furan
CID 63018566

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-2-phenylethyl)-2-iodothiophene?
The IUPAC name of 4-(1-bromo-2-phenylethyl)-2-iodothiophene (CID 79692130) is 4-(1-bromo-2-phenylethyl)-2-iodothiophene.
What is the SMILES notation for 4-(1-bromo-2-phenylethyl)-2-iodothiophene?
The canonical SMILES for 4-(1-bromo-2-phenylethyl)-2-iodothiophene is BrC(Cc1ccccc1)c1csc(I)c1.
What is the InChIKey of 4-(1-bromo-2-phenylethyl)-2-iodothiophene?
The InChIKey is CJUFWMXOYXCFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrIS/c13-11(10-7-12(14)15-8-10)6-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2.
What are the key properties of 4-(1-bromo-2-phenylethyl)-2-iodothiophene?
4-(1-bromo-2-phenylethyl)-2-iodothiophene has a molecular weight of 393.09 g/mol, XLogP of 5.03, 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-phenylethyl)-2-iodothiophene is sourced from PubChem (CID 79692130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).