4-(bromomethyl)-7-ethyl-2-iodo-1-benzothiophene

C11H10BrIS — CID 130956704

IUPAC4-(bromomethyl)-7-ethyl-2-iodo-1-benzothiophene
SMILESCCc1ccc(CBr)c2cc(I)sc12
InChIInChI=1S/C11H10BrIS/c1-2-7-3-4-8(6-12)9-5-10(13)14-11(7)9/h3-5H,2,6H2,1H3
InChIKeyGLOCASYHMOVMLI-UHFFFAOYSA-N
MW381.08 g/mol
LogP4.96
Rot. Bonds2

About 4-(bromomethyl)-7-ethyl-2-iodo-1-benzothiophene

4-(bromomethyl)-7-ethyl-2-iodo-1-benzothiophene (PubChem CID 130956704) has the molecular formula C11H10BrIS and a molecular weight of 381.08 g/mol. Its IUPAC name is 4-(bromomethyl)-7-ethyl-2-iodo-1-benzothiophene.

Molecular Properties

Compound Name4-(bromomethyl)-7-ethyl-2-iodo-1-benzothiophene
PubChem CID130956704
Molecular FormulaC11H10BrIS
Molecular Weight381.08 g/mol
Exact Mass379.87
IUPAC Name4-(bromomethyl)-7-ethyl-2-iodo-1-benzothiophene
SMILESCCc1ccc(CBr)c2cc(I)sc12
InChIInChI=1S/C11H10BrIS/c1-2-7-3-4-8(6-12)9-5-10(13)14-11(7)9/h3-5H,2,6H2,1H3
InChIKeyGLOCASYHMOVMLI-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.08
LogP ≤ 54.96
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 4-(bromomethyl)-7-ethyl-2-iodo-1-benzothiophene?
The IUPAC name of 4-(bromomethyl)-7-ethyl-2-iodo-1-benzothiophene (CID 130956704) is 4-(bromomethyl)-7-ethyl-2-iodo-1-benzothiophene.
What is the SMILES notation for 4-(bromomethyl)-7-ethyl-2-iodo-1-benzothiophene?
The canonical SMILES for 4-(bromomethyl)-7-ethyl-2-iodo-1-benzothiophene is CCc1ccc(CBr)c2cc(I)sc12.
What is the InChIKey of 4-(bromomethyl)-7-ethyl-2-iodo-1-benzothiophene?
The InChIKey is GLOCASYHMOVMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrIS/c1-2-7-3-4-8(6-12)9-5-10(13)14-11(7)9/h3-5H,2,6H2,1H3.
What are the key properties of 4-(bromomethyl)-7-ethyl-2-iodo-1-benzothiophene?
4-(bromomethyl)-7-ethyl-2-iodo-1-benzothiophene has a molecular weight of 381.08 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-7-ethyl-2-iodo-1-benzothiophene is sourced from PubChem (CID 130956704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).