6-(bromomethyl)-7-chloro-3-iodo-1-benzothiophene

C9H5BrClIS — CID 131053609

IUPAC6-(bromomethyl)-7-chloro-3-iodo-1-benzothiophene
SMILESClc1c(CBr)ccc2c(I)csc12
InChIInChI=1S/C9H5BrClIS/c10-3-5-1-2-6-7(12)4-13-9(6)8(5)11/h1-2,4H,3H2
InChIKeyJRBBQRLEGXXOPP-UHFFFAOYSA-N
MW387.47 g/mol
LogP5.05
Rot. Bonds1

About 6-(bromomethyl)-7-chloro-3-iodo-1-benzothiophene

6-(bromomethyl)-7-chloro-3-iodo-1-benzothiophene (PubChem CID 131053609) has the molecular formula C9H5BrClIS and a molecular weight of 387.47 g/mol. Its IUPAC name is 6-(bromomethyl)-7-chloro-3-iodo-1-benzothiophene.

Molecular Properties

Compound Name6-(bromomethyl)-7-chloro-3-iodo-1-benzothiophene
PubChem CID131053609
Molecular FormulaC9H5BrClIS
Molecular Weight387.47 g/mol
Exact Mass385.80
IUPAC Name6-(bromomethyl)-7-chloro-3-iodo-1-benzothiophene
SMILESClc1c(CBr)ccc2c(I)csc12
InChIInChI=1S/C9H5BrClIS/c10-3-5-1-2-6-7(12)4-13-9(6)8(5)11/h1-2,4H,3H2
InChIKeyJRBBQRLEGXXOPP-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 55.05
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-(bromomethyl)-7-chloro-3-iodo-1-benzothiophene?
The IUPAC name of 6-(bromomethyl)-7-chloro-3-iodo-1-benzothiophene (CID 131053609) is 6-(bromomethyl)-7-chloro-3-iodo-1-benzothiophene.
What is the SMILES notation for 6-(bromomethyl)-7-chloro-3-iodo-1-benzothiophene?
The canonical SMILES for 6-(bromomethyl)-7-chloro-3-iodo-1-benzothiophene is Clc1c(CBr)ccc2c(I)csc12.
What is the InChIKey of 6-(bromomethyl)-7-chloro-3-iodo-1-benzothiophene?
The InChIKey is JRBBQRLEGXXOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClIS/c10-3-5-1-2-6-7(12)4-13-9(6)8(5)11/h1-2,4H,3H2.
What are the key properties of 6-(bromomethyl)-7-chloro-3-iodo-1-benzothiophene?
6-(bromomethyl)-7-chloro-3-iodo-1-benzothiophene has a molecular weight of 387.47 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-7-chloro-3-iodo-1-benzothiophene is sourced from PubChem (CID 131053609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).