2-[bromo-(5-iodothiophen-3-yl)methyl]-5-chlorothiophene

C9H5BrClIS2 — CID 79683516

IUPAC2-[bromo-(5-iodothiophen-3-yl)methyl]-5-chlorothiophene
SMILESClc1ccc(C(Br)c2csc(I)c2)s1
InChIInChI=1S/C9H5BrClIS2/c10-9(5-3-8(12)13-4-5)6-1-2-7(11)14-6/h1-4,9H
InChIKeyAARVFJHSYVWWDR-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.55
Rot. Bonds2

About 2-[bromo-(5-iodothiophen-3-yl)methyl]-5-chlorothiophene

2-[bromo-(5-iodothiophen-3-yl)methyl]-5-chlorothiophene (PubChem CID 79683516) has the molecular formula C9H5BrClIS2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[bromo-(5-iodothiophen-3-yl)methyl]-5-chlorothiophene.

Molecular Properties

Compound Name2-[bromo-(5-iodothiophen-3-yl)methyl]-5-chlorothiophene
PubChem CID79683516
Molecular FormulaC9H5BrClIS2
Molecular Weight419.53 g/mol
Exact Mass417.77
IUPAC Name2-[bromo-(5-iodothiophen-3-yl)methyl]-5-chlorothiophene
SMILESClc1ccc(C(Br)c2csc(I)c2)s1
InChIInChI=1S/C9H5BrClIS2/c10-9(5-3-8(12)13-4-5)6-1-2-7(11)14-6/h1-4,9H
InChIKeyAARVFJHSYVWWDR-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.55
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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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(5-iodothiophen-3-yl)methyl]-5-chlorothiophene?
The IUPAC name of 2-[bromo-(5-iodothiophen-3-yl)methyl]-5-chlorothiophene (CID 79683516) is 2-[bromo-(5-iodothiophen-3-yl)methyl]-5-chlorothiophene.
What is the SMILES notation for 2-[bromo-(5-iodothiophen-3-yl)methyl]-5-chlorothiophene?
The canonical SMILES for 2-[bromo-(5-iodothiophen-3-yl)methyl]-5-chlorothiophene is Clc1ccc(C(Br)c2csc(I)c2)s1.
What is the InChIKey of 2-[bromo-(5-iodothiophen-3-yl)methyl]-5-chlorothiophene?
The InChIKey is AARVFJHSYVWWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClIS2/c10-9(5-3-8(12)13-4-5)6-1-2-7(11)14-6/h1-4,9H.
What are the key properties of 2-[bromo-(5-iodothiophen-3-yl)methyl]-5-chlorothiophene?
2-[bromo-(5-iodothiophen-3-yl)methyl]-5-chlorothiophene has a molecular weight of 419.53 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(5-iodothiophen-3-yl)methyl]-5-chlorothiophene is sourced from PubChem (CID 79683516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).