3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile

C10H5BrClNS — CID 130788905

IUPAC3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2cccc(CCl)c2c1Br
InChIInChI=1S/C10H5BrClNS/c11-10-8(5-13)14-7-3-1-2-6(4-12)9(7)10/h1-3H,4H2
InChIKeyUETPTEKGLJEJKJ-UHFFFAOYSA-N
MW286.58 g/mol
LogP4.27
Rot. Bonds1

About 3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile

3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile (PubChem CID 130788905) has the molecular formula C10H5BrClNS and a molecular weight of 286.58 g/mol. Its IUPAC name is 3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile
PubChem CID130788905
Molecular FormulaC10H5BrClNS
Molecular Weight286.58 g/mol
Exact Mass284.90
IUPAC Name3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile
SMILESN#Cc1sc2cccc(CCl)c2c1Br
InChIInChI=1S/C10H5BrClNS/c11-10-8(5-13)14-7-3-1-2-6(4-12)9(7)10/h1-3H,4H2
InChIKeyUETPTEKGLJEJKJ-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 ≤ 500286.58
LogP ≤ 54.27
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 3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile?
The IUPAC name of 3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile (CID 130788905) is 3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile is N#Cc1sc2cccc(CCl)c2c1Br.
What is the InChIKey of 3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile?
The InChIKey is UETPTEKGLJEJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClNS/c11-10-8(5-13)14-7-3-1-2-6(4-12)9(7)10/h1-3H,4H2.
What are the key properties of 3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile?
3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile has a molecular weight of 286.58 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 3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 130788905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).