2-(bromomethyl)-4-iodo-1-benzothiophene-3-carbonitrile

C10H5BrINS — CID 130839250

IUPAC2-(bromomethyl)-4-iodo-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(CBr)sc2cccc(I)c12
InChIInChI=1S/C10H5BrINS/c11-4-9-6(5-13)10-7(12)2-1-3-8(10)14-9/h1-3H,4H2
InChIKeyZDBIEYXRUVJGMQ-UHFFFAOYSA-N
MW378.03 g/mol
LogP4.27
Rot. Bonds1

About 2-(bromomethyl)-4-iodo-1-benzothiophene-3-carbonitrile

2-(bromomethyl)-4-iodo-1-benzothiophene-3-carbonitrile (PubChem CID 130839250) has the molecular formula C10H5BrINS and a molecular weight of 378.03 g/mol. Its IUPAC name is 2-(bromomethyl)-4-iodo-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-4-iodo-1-benzothiophene-3-carbonitrile
PubChem CID130839250
Molecular FormulaC10H5BrINS
Molecular Weight378.03 g/mol
Exact Mass376.84
IUPAC Name2-(bromomethyl)-4-iodo-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(CBr)sc2cccc(I)c12
InChIInChI=1S/C10H5BrINS/c11-4-9-6(5-13)10-7(12)2-1-3-8(10)14-9/h1-3H,4H2
InChIKeyZDBIEYXRUVJGMQ-UHFFFAOYSA-N
XLogP4.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.03
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-4-iodo-1-benzothiophene-2-carbonitrile
CID 130971089
2-(chloromethyl)-4-methyl-1-benzothiophene-3-carbonitrile
CID 130885331
2-(4-fluoro-3-iodo-1-benzothiophen-2-yl)acetonitrile
CID 131001500
2-(bromomethyl)-6-(difluoromethyl)benzonitrile
CID 118810201
2-hydroxy-1-benzothiophene-3,4-dicarbonitrile
CID 130816979
4-iodo-3-methyl-1-benzothiophen-2-ol
CID 130987143
4-amino-2-sulfanyl-1-benzothiophene-3-carbonitrile
CID 131191571
3-fluoro-4-iodo-1-benzothiophene-2-carbaldehyde
CID 131219098
3-iodo-1-benzothiophene-4-carbonitrile
CID 176569113
4-amino-2-ethoxy-1-benzothiophene-3-carbonitrile
CID 131554708
3-fluoro-4-iodo-2-methoxy-1-benzothiophene
CID 131145524
3-bromo-2-ethyl-1-benzothiophen-4-ol
CID 22737147

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-iodo-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-(bromomethyl)-4-iodo-1-benzothiophene-3-carbonitrile (CID 130839250) is 2-(bromomethyl)-4-iodo-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-(bromomethyl)-4-iodo-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-(bromomethyl)-4-iodo-1-benzothiophene-3-carbonitrile is N#Cc1c(CBr)sc2cccc(I)c12.
What is the InChIKey of 2-(bromomethyl)-4-iodo-1-benzothiophene-3-carbonitrile?
The InChIKey is ZDBIEYXRUVJGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrINS/c11-4-9-6(5-13)10-7(12)2-1-3-8(10)14-9/h1-3H,4H2.
What are the key properties of 2-(bromomethyl)-4-iodo-1-benzothiophene-3-carbonitrile?
2-(bromomethyl)-4-iodo-1-benzothiophene-3-carbonitrile has a molecular weight of 378.03 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-iodo-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 130839250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).