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

C9H5BrFIS — CID 130941891

IUPAC5-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene
SMILESFc1csc2cc(I)c(CBr)cc12
InChIInChI=1S/C9H5BrFIS/c10-3-5-1-6-7(11)4-13-9(6)2-8(5)12/h1-2,4H,3H2
InChIKeyCXNYLQCOQHCCKU-UHFFFAOYSA-N
MW371.01 g/mol
LogP4.54
Rot. Bonds1

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

5-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene (PubChem CID 130941891) has the molecular formula C9H5BrFIS and a molecular weight of 371.01 g/mol. Its IUPAC name is 5-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene.

Molecular Properties

Compound Name5-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene
PubChem CID130941891
Molecular FormulaC9H5BrFIS
Molecular Weight371.01 g/mol
Exact Mass369.83
IUPAC Name5-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene
SMILESFc1csc2cc(I)c(CBr)cc12
InChIInChI=1S/C9H5BrFIS/c10-3-5-1-6-7(11)4-13-9(6)2-8(5)12/h1-2,4H,3H2
InChIKeyCXNYLQCOQHCCKU-UHFFFAOYSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.01
LogP ≤ 54.54
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 5-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene?
The IUPAC name of 5-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene (CID 130941891) is 5-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene.
What is the SMILES notation for 5-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene?
The canonical SMILES for 5-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene is Fc1csc2cc(I)c(CBr)cc12.
What is the InChIKey of 5-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene?
The InChIKey is CXNYLQCOQHCCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFIS/c10-3-5-1-6-7(11)4-13-9(6)2-8(5)12/h1-2,4H,3H2.
What are the key properties of 5-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene?
5-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene has a molecular weight of 371.01 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-fluoro-6-iodo-1-benzothiophene is sourced from PubChem (CID 130941891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).