6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene

C9H5Br2IS — CID 130786017

IUPAC6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene
SMILESBrCc1cc2c(I)csc2cc1Br
InChIInChI=1S/C9H5Br2IS/c10-3-5-1-6-8(12)4-13-9(6)2-7(5)11/h1-2,4H,3H2
InChIKeyRUHFKLCJZFRXCA-UHFFFAOYSA-N
MW431.92 g/mol
LogP5.16
Rot. Bonds1

About 6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene

6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene (PubChem CID 130786017) has the molecular formula C9H5Br2IS and a molecular weight of 431.92 g/mol. Its IUPAC name is 6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene.

Molecular Properties

Compound Name6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene
PubChem CID130786017
Molecular FormulaC9H5Br2IS
Molecular Weight431.92 g/mol
Exact Mass429.75
IUPAC Name6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene
SMILESBrCc1cc2c(I)csc2cc1Br
InChIInChI=1S/C9H5Br2IS/c10-3-5-1-6-8(12)4-13-9(6)2-7(5)11/h1-2,4H,3H2
InChIKeyRUHFKLCJZFRXCA-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.16
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 6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene?
The IUPAC name of 6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene (CID 130786017) is 6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene.
What is the SMILES notation for 6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene?
The canonical SMILES for 6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene is BrCc1cc2c(I)csc2cc1Br.
What is the InChIKey of 6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene?
The InChIKey is RUHFKLCJZFRXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2IS/c10-3-5-1-6-8(12)4-13-9(6)2-7(5)11/h1-2,4H,3H2.
What are the key properties of 6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene?
6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene has a molecular weight of 431.92 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene is sourced from PubChem (CID 130786017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).