2-[bromo-(2-iodophenyl)methyl]-5-chlorothiophene

C11H7BrClIS — CID 63441740

IUPAC2-[bromo-(2-iodophenyl)methyl]-5-chlorothiophene
SMILESClc1ccc(C(Br)c2ccccc2I)s1
InChIInChI=1S/C11H7BrClIS/c12-11(9-5-6-10(13)15-9)7-3-1-2-4-8(7)14/h1-6,11H
InChIKeyDBDRUAKRJASMQX-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.49
Rot. Bonds2

About 2-[bromo-(2-iodophenyl)methyl]-5-chlorothiophene

2-[bromo-(2-iodophenyl)methyl]-5-chlorothiophene (PubChem CID 63441740) has the molecular formula C11H7BrClIS and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-[bromo-(2-iodophenyl)methyl]-5-chlorothiophene.

Molecular Properties

Compound Name2-[bromo-(2-iodophenyl)methyl]-5-chlorothiophene
PubChem CID63441740
Molecular FormulaC11H7BrClIS
Molecular Weight413.51 g/mol
Exact Mass411.82
IUPAC Name2-[bromo-(2-iodophenyl)methyl]-5-chlorothiophene
SMILESClc1ccc(C(Br)c2ccccc2I)s1
InChIInChI=1S/C11H7BrClIS/c12-11(9-5-6-10(13)15-9)7-3-1-2-4-8(7)14/h1-6,11H
InChIKeyDBDRUAKRJASMQX-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.49
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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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-iodophenyl)methyl]-5-chlorothiophene?
The IUPAC name of 2-[bromo-(2-iodophenyl)methyl]-5-chlorothiophene (CID 63441740) is 2-[bromo-(2-iodophenyl)methyl]-5-chlorothiophene.
What is the SMILES notation for 2-[bromo-(2-iodophenyl)methyl]-5-chlorothiophene?
The canonical SMILES for 2-[bromo-(2-iodophenyl)methyl]-5-chlorothiophene is Clc1ccc(C(Br)c2ccccc2I)s1.
What is the InChIKey of 2-[bromo-(2-iodophenyl)methyl]-5-chlorothiophene?
The InChIKey is DBDRUAKRJASMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClIS/c12-11(9-5-6-10(13)15-9)7-3-1-2-4-8(7)14/h1-6,11H.
What are the key properties of 2-[bromo-(2-iodophenyl)methyl]-5-chlorothiophene?
2-[bromo-(2-iodophenyl)methyl]-5-chlorothiophene has a molecular weight of 413.51 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-iodophenyl)methyl]-5-chlorothiophene is sourced from PubChem (CID 63441740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).