3-bromo-7-(bromomethyl)-2-iodo-1-benzothiophene

C9H5Br2IS — CID 130969225

IUPAC3-bromo-7-(bromomethyl)-2-iodo-1-benzothiophene
SMILESBrCc1cccc2c(Br)c(I)sc12
InChIInChI=1S/C9H5Br2IS/c10-4-5-2-1-3-6-7(11)9(12)13-8(5)6/h1-3H,4H2
InChIKeyQAZMEGIEHWJOJA-UHFFFAOYSA-N
MW431.92 g/mol
LogP5.16
Rot. Bonds1

About 3-bromo-7-(bromomethyl)-2-iodo-1-benzothiophene

3-bromo-7-(bromomethyl)-2-iodo-1-benzothiophene (PubChem CID 130969225) has the molecular formula C9H5Br2IS and a molecular weight of 431.92 g/mol. Its IUPAC name is 3-bromo-7-(bromomethyl)-2-iodo-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-7-(bromomethyl)-2-iodo-1-benzothiophene
PubChem CID130969225
Molecular FormulaC9H5Br2IS
Molecular Weight431.92 g/mol
Exact Mass429.75
IUPAC Name3-bromo-7-(bromomethyl)-2-iodo-1-benzothiophene
SMILESBrCc1cccc2c(Br)c(I)sc12
InChIInChI=1S/C9H5Br2IS/c10-4-5-2-1-3-6-7(11)9(12)13-8(5)6/h1-3H,4H2
InChIKeyQAZMEGIEHWJOJA-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

7-(bromomethyl)-3-chloro-2-methyl-1-benzothiophene
CID 130788277
7-(bromomethyl)-2-ethyl-3-fluoro-1-benzothiophene
CID 131146368
(2-iodo-3-methyl-1-benzothiophen-7-yl)methanol
CID 130914800
(3-bromo-2-fluoro-1-benzothiophen-7-yl)methanol
CID 130805667
7-(bromomethyl)-2-chloro-1-benzothiophene-3-carbonitrile
CID 130803659
7-ethyl-2-iodo-1-benzothiophen-3-ol
CID 130825583
1,5,9-tris(bromomethyl)triphenylene
CID 11071234
7-(bromomethyl)-3-methyl-1-benzothiophene
CID 14780499
3-bromo-7-ethyl-2-methoxy-1-benzothiophene
CID 130785943
2-(3-bromo-2-methyl-1-benzothiophen-7-yl)acetaldehyde
CID 87714844
7-(bromomethyl)-4-iodo-2-methoxy-1-benzothiophene
CID 130839733
2,3-dibromo-7-chloro-1-benzothiophene
CID 118221624

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(bromomethyl)-2-iodo-1-benzothiophene?
The IUPAC name of 3-bromo-7-(bromomethyl)-2-iodo-1-benzothiophene (CID 130969225) is 3-bromo-7-(bromomethyl)-2-iodo-1-benzothiophene.
What is the SMILES notation for 3-bromo-7-(bromomethyl)-2-iodo-1-benzothiophene?
The canonical SMILES for 3-bromo-7-(bromomethyl)-2-iodo-1-benzothiophene is BrCc1cccc2c(Br)c(I)sc12.
What is the InChIKey of 3-bromo-7-(bromomethyl)-2-iodo-1-benzothiophene?
The InChIKey is QAZMEGIEHWJOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2IS/c10-4-5-2-1-3-6-7(11)9(12)13-8(5)6/h1-3H,4H2.
What are the key properties of 3-bromo-7-(bromomethyl)-2-iodo-1-benzothiophene?
3-bromo-7-(bromomethyl)-2-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 3-bromo-7-(bromomethyl)-2-iodo-1-benzothiophene is sourced from PubChem (CID 130969225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).