3-bromo-5-(chloromethyl)-7-iodo-1-benzothiophene

C9H5BrClIS — CID 130884972

IUPAC3-bromo-5-(chloromethyl)-7-iodo-1-benzothiophene
SMILESClCc1cc(I)c2scc(Br)c2c1
InChIInChI=1S/C9H5BrClIS/c10-7-4-13-9-6(7)1-5(3-11)2-8(9)12/h1-2,4H,3H2
InChIKeyRIEWISDWVLIJEJ-UHFFFAOYSA-N
MW387.47 g/mol
LogP5.01
Rot. Bonds1

About 3-bromo-5-(chloromethyl)-7-iodo-1-benzothiophene

3-bromo-5-(chloromethyl)-7-iodo-1-benzothiophene (PubChem CID 130884972) has the molecular formula C9H5BrClIS and a molecular weight of 387.47 g/mol. Its IUPAC name is 3-bromo-5-(chloromethyl)-7-iodo-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-5-(chloromethyl)-7-iodo-1-benzothiophene
PubChem CID130884972
Molecular FormulaC9H5BrClIS
Molecular Weight387.47 g/mol
Exact Mass385.80
IUPAC Name3-bromo-5-(chloromethyl)-7-iodo-1-benzothiophene
SMILESClCc1cc(I)c2scc(Br)c2c1
InChIInChI=1S/C9H5BrClIS/c10-7-4-13-9-6(7)1-5(3-11)2-8(9)12/h1-2,4H,3H2
InChIKeyRIEWISDWVLIJEJ-UHFFFAOYSA-N
XLogP5.01
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 ≤ 55.01
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-5-(chloromethyl)-7-iodo-1-benzothiophene?
The IUPAC name of 3-bromo-5-(chloromethyl)-7-iodo-1-benzothiophene (CID 130884972) is 3-bromo-5-(chloromethyl)-7-iodo-1-benzothiophene.
What is the SMILES notation for 3-bromo-5-(chloromethyl)-7-iodo-1-benzothiophene?
The canonical SMILES for 3-bromo-5-(chloromethyl)-7-iodo-1-benzothiophene is ClCc1cc(I)c2scc(Br)c2c1.
What is the InChIKey of 3-bromo-5-(chloromethyl)-7-iodo-1-benzothiophene?
The InChIKey is RIEWISDWVLIJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClIS/c10-7-4-13-9-6(7)1-5(3-11)2-8(9)12/h1-2,4H,3H2.
What are the key properties of 3-bromo-5-(chloromethyl)-7-iodo-1-benzothiophene?
3-bromo-5-(chloromethyl)-7-iodo-1-benzothiophene has a molecular weight of 387.47 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(chloromethyl)-7-iodo-1-benzothiophene is sourced from PubChem (CID 130884972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).