5-(bromomethyl)-6-hydroxy-1-benzothiophene-2-carbonitrile

C10H6BrNOS — CID 131096686

IUPAC5-(bromomethyl)-6-hydroxy-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2cc(CBr)c(O)cc2s1
InChIInChI=1S/C10H6BrNOS/c11-4-7-1-6-2-8(5-12)14-10(6)3-9(7)13/h1-3,13H,4H2
InChIKeyAPTQGXYMOMRBLN-UHFFFAOYSA-N
MW268.14 g/mol
LogP3.37
Rot. Bonds1

About 5-(bromomethyl)-6-hydroxy-1-benzothiophene-2-carbonitrile

5-(bromomethyl)-6-hydroxy-1-benzothiophene-2-carbonitrile (PubChem CID 131096686) has the molecular formula C10H6BrNOS and a molecular weight of 268.14 g/mol. Its IUPAC name is 5-(bromomethyl)-6-hydroxy-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(bromomethyl)-6-hydroxy-1-benzothiophene-2-carbonitrile
PubChem CID131096686
Molecular FormulaC10H6BrNOS
Molecular Weight268.14 g/mol
Exact Mass266.94
IUPAC Name5-(bromomethyl)-6-hydroxy-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2cc(CBr)c(O)cc2s1
InChIInChI=1S/C10H6BrNOS/c11-4-7-1-6-2-8(5-12)14-10(6)3-9(7)13/h1-3,13H,4H2
InChIKeyAPTQGXYMOMRBLN-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'}

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Related Compounds

4-(bromomethyl)-3-hydroxybenzonitrile
CID 91883682
5-(bromomethyl)-1-benzothiophene-3,6-diol
CID 131191603
6,7-dihydroxy-1-benzothiophene-2-carbonitrile
CID 131138269
2-(hydroxymethyl)thieno[2,3-b]thiophene-5-carbonitrile
CID 133062892
4,5-dihydroxy-1-benzothiophene-2-carbonitrile
CID 130785844
2-ethyl-6-hydroxy-1-benzothiophene-5-carbonitrile
CID 130877320
5-tert-butyl-1-benzothiophene-2-carbonitrile
CID 84740110
2-(bromomethyl)-5-chloro-1-benzothiophen-6-ol
CID 130806016
5-(bromomethyl)-4-chlorothiophene-2-carbonitrile
CID 142647058
3-(bromomethyl)-5-hydroxy-1-benzothiophene-6-carbonitrile
CID 130955874
2,5-dihydroxy-1-benzothiophene-6-carbonitrile
CID 130961153
2-hydroxy-1-benzothiophene-5,6-dicarbonitrile
CID 130816987

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-6-hydroxy-1-benzothiophene-2-carbonitrile?
The IUPAC name of 5-(bromomethyl)-6-hydroxy-1-benzothiophene-2-carbonitrile (CID 131096686) is 5-(bromomethyl)-6-hydroxy-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 5-(bromomethyl)-6-hydroxy-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 5-(bromomethyl)-6-hydroxy-1-benzothiophene-2-carbonitrile is N#Cc1cc2cc(CBr)c(O)cc2s1.
What is the InChIKey of 5-(bromomethyl)-6-hydroxy-1-benzothiophene-2-carbonitrile?
The InChIKey is APTQGXYMOMRBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNOS/c11-4-7-1-6-2-8(5-12)14-10(6)3-9(7)13/h1-3,13H,4H2.
What are the key properties of 5-(bromomethyl)-6-hydroxy-1-benzothiophene-2-carbonitrile?
5-(bromomethyl)-6-hydroxy-1-benzothiophene-2-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 5-(bromomethyl)-6-hydroxy-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 131096686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).