3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile

C10H6BrNOS — CID 130955874

IUPAC3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc2scc(CBr)c2cc1O
InChIInChI=1S/C10H6BrNOS/c11-3-7-5-14-10-1-6(4-12)9(13)2-8(7)10/h1-2,5,13H,3H2
InChIKeyCJDUGYQIJPQBHC-UHFFFAOYSA-N
MW268.14 g/mol
LogP3.37
Rot. Bonds1

About 3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile

3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile (PubChem CID 130955874) has the molecular formula C10H6BrNOS and a molecular weight of 268.14 g/mol. Its IUPAC name is 3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile
PubChem CID130955874
Molecular FormulaC10H6BrNOS
Molecular Weight268.14 g/mol
Exact Mass266.94
IUPAC Name3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile
SMILESN#Cc1cc2scc(CBr)c2cc1O
InChIInChI=1S/C10H6BrNOS/c11-3-7-5-14-10-1-6(4-12)9(13)2-8(7)10/h1-2,5,13H,3H2
InChIKeyCJDUGYQIJPQBHC-UHFFFAOYSA-N
XLogP3.37
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-3-(bromomethyl)-1-benzothiophene-6-carbonitrile
CID 130961310
6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile
CID 131119229
3-(bromomethyl)-5,6-difluoro-1-benzothiophene
CID 130855657
5-bromo-1-benzothiophene-3,6-dicarbonitrile
CID 131123178
5-(bromomethyl)-1-benzothiophene-3,6-diol
CID 131191603
3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile
CID 131215378
ethyl 2-[2-(bromomethyl)-5-cyano-4-hydroxyphenyl]acetate
CID 134652854
4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile
CID 131215700
3-chloro-5-(chloromethyl)-1-benzothiophene-6-carbonitrile
CID 130956888
6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene
CID 130786017
4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol
CID 131145133
6-hydroxy-5-methylsulfanyl-1-benzothiophene-3-carbonitrile
CID 131195856

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile?
The IUPAC name of 3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile (CID 130955874) is 3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile is N#Cc1cc2scc(CBr)c2cc1O.
What is the InChIKey of 3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile?
The InChIKey is CJDUGYQIJPQBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNOS/c11-3-7-5-14-10-1-6(4-12)9(13)2-8(7)10/h1-2,5,13H,3H2.
What are the key properties of 3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile?
3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile has a molecular weight of 268.14 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130955874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).