5-bromo-3-(bromomethyl)-4-iodo-1-benzothiophene

C9H5Br2IS — CID 130901201

IUPAC5-bromo-3-(bromomethyl)-4-iodo-1-benzothiophene
SMILESBrCc1csc2ccc(Br)c(I)c12
InChIInChI=1S/C9H5Br2IS/c10-3-5-4-13-7-2-1-6(11)9(12)8(5)7/h1-2,4H,3H2
InChIKeyJCQOBGGYCRFBLU-UHFFFAOYSA-N
MW431.92 g/mol
LogP5.16
Rot. Bonds1

About 5-bromo-3-(bromomethyl)-4-iodo-1-benzothiophene

5-bromo-3-(bromomethyl)-4-iodo-1-benzothiophene (PubChem CID 130901201) has the molecular formula C9H5Br2IS and a molecular weight of 431.92 g/mol. Its IUPAC name is 5-bromo-3-(bromomethyl)-4-iodo-1-benzothiophene.

Molecular Properties

Compound Name5-bromo-3-(bromomethyl)-4-iodo-1-benzothiophene
PubChem CID130901201
Molecular FormulaC9H5Br2IS
Molecular Weight431.92 g/mol
Exact Mass429.75
IUPAC Name5-bromo-3-(bromomethyl)-4-iodo-1-benzothiophene
SMILESBrCc1csc2ccc(Br)c(I)c12
InChIInChI=1S/C9H5Br2IS/c10-3-5-4-13-7-2-1-6(11)9(12)8(5)7/h1-2,4H,3H2
InChIKeyJCQOBGGYCRFBLU-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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Related Compounds

5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde
CID 130969989
3-bromo-4-(bromomethyl)-5-iodo-1-benzothiophene
CID 130821086
3-(bromomethyl)-5-chloro-1-benzothiophen-4-ol
CID 130792713
3-(bromomethyl)-4-chloro-5-fluoro-1-benzothiophene
CID 131075995
[4-bromo-5-(bromomethyl)-1-benzothiophen-3-yl]methanol
CID 130885352
3-(bromomethyl)-5-ethyl-1-benzothiophen-4-amine
CID 130826444
4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol
CID 131145133
4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene
CID 130865317
5-bromo-3-iodo-1-benzothiophen-4-ol
CID 130901172
3-(bromomethyl)-6-ethyl-4-iodo-1-benzothiophene
CID 131123886
6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene
CID 130786017
3,5-dibromo-1-benzothiophen-4-ol
CID 131138178

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(bromomethyl)-4-iodo-1-benzothiophene?
The IUPAC name of 5-bromo-3-(bromomethyl)-4-iodo-1-benzothiophene (CID 130901201) is 5-bromo-3-(bromomethyl)-4-iodo-1-benzothiophene.
What is the SMILES notation for 5-bromo-3-(bromomethyl)-4-iodo-1-benzothiophene?
The canonical SMILES for 5-bromo-3-(bromomethyl)-4-iodo-1-benzothiophene is BrCc1csc2ccc(Br)c(I)c12.
What is the InChIKey of 5-bromo-3-(bromomethyl)-4-iodo-1-benzothiophene?
The InChIKey is JCQOBGGYCRFBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2IS/c10-3-5-4-13-7-2-1-6(11)9(12)8(5)7/h1-2,4H,3H2.
What are the key properties of 5-bromo-3-(bromomethyl)-4-iodo-1-benzothiophene?
5-bromo-3-(bromomethyl)-4-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 5-bromo-3-(bromomethyl)-4-iodo-1-benzothiophene is sourced from PubChem (CID 130901201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).