3-bromo-2-[bromo-(2-iodophenyl)methyl]thiophene

C11H7Br2IS — CID 80537168

IUPAC3-bromo-2-[bromo-(2-iodophenyl)methyl]thiophene
SMILESBrc1ccsc1C(Br)c1ccccc1I
InChIInChI=1S/C11H7Br2IS/c12-8-5-6-15-11(8)10(13)7-3-1-2-4-9(7)14/h1-6,10H
InChIKeyDHWBMBSECIMLGL-UHFFFAOYSA-N
MW457.96 g/mol
LogP5.60
Rot. Bonds2

About 3-bromo-2-[bromo-(2-iodophenyl)methyl]thiophene

3-bromo-2-[bromo-(2-iodophenyl)methyl]thiophene (PubChem CID 80537168) has the molecular formula C11H7Br2IS and a molecular weight of 457.96 g/mol. Its IUPAC name is 3-bromo-2-[bromo-(2-iodophenyl)methyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[bromo-(2-iodophenyl)methyl]thiophene
PubChem CID80537168
Molecular FormulaC11H7Br2IS
Molecular Weight457.96 g/mol
Exact Mass455.77
IUPAC Name3-bromo-2-[bromo-(2-iodophenyl)methyl]thiophene
SMILESBrc1ccsc1C(Br)c1ccccc1I
InChIInChI=1S/C11H7Br2IS/c12-8-5-6-15-11(8)10(13)7-3-1-2-4-9(7)14/h1-6,10H
InChIKeyDHWBMBSECIMLGL-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 55.60
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 3-bromo-2-[bromo-(2-iodophenyl)methyl]thiophene?
The IUPAC name of 3-bromo-2-[bromo-(2-iodophenyl)methyl]thiophene (CID 80537168) is 3-bromo-2-[bromo-(2-iodophenyl)methyl]thiophene.
What is the SMILES notation for 3-bromo-2-[bromo-(2-iodophenyl)methyl]thiophene?
The canonical SMILES for 3-bromo-2-[bromo-(2-iodophenyl)methyl]thiophene is Brc1ccsc1C(Br)c1ccccc1I.
What is the InChIKey of 3-bromo-2-[bromo-(2-iodophenyl)methyl]thiophene?
The InChIKey is DHWBMBSECIMLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2IS/c12-8-5-6-15-11(8)10(13)7-3-1-2-4-9(7)14/h1-6,10H.
What are the key properties of 3-bromo-2-[bromo-(2-iodophenyl)methyl]thiophene?
3-bromo-2-[bromo-(2-iodophenyl)methyl]thiophene has a molecular weight of 457.96 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[bromo-(2-iodophenyl)methyl]thiophene is sourced from PubChem (CID 80537168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).