4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile

C10H5Br2NS — CID 131215700

IUPAC4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2cc(CBr)cc(Br)c12
InChIInChI=1S/C10H5Br2NS/c11-3-6-1-8(12)10-7(4-13)5-14-9(10)2-6/h1-2,5H,3H2
InChIKeyULOBSQKRJLZMGN-UHFFFAOYSA-N
MW331.03 g/mol
LogP4.43
Rot. Bonds1

About 4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile

4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile (PubChem CID 131215700) has the molecular formula C10H5Br2NS and a molecular weight of 331.03 g/mol. Its IUPAC name is 4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile
PubChem CID131215700
Molecular FormulaC10H5Br2NS
Molecular Weight331.03 g/mol
Exact Mass328.85
IUPAC Name4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2cc(CBr)cc(Br)c12
InChIInChI=1S/C10H5Br2NS/c11-3-6-1-8(12)10-7(4-13)5-14-9(10)2-6/h1-2,5H,3H2
InChIKeyULOBSQKRJLZMGN-UHFFFAOYSA-N
XLogP4.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.03
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile?
The IUPAC name of 4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile (CID 131215700) is 4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile is N#Cc1csc2cc(CBr)cc(Br)c12.
What is the InChIKey of 4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile?
The InChIKey is ULOBSQKRJLZMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Br2NS/c11-3-6-1-8(12)10-7(4-13)5-14-9(10)2-6/h1-2,5H,3H2.
What are the key properties of 4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile?
4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile has a molecular weight of 331.03 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 131215700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).