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

C11H8BrNS — CID 131034293

IUPAC2-(bromomethyl)-5-methyl-1-benzothiophene-6-carbonitrile
SMILESCc1cc2cc(CBr)sc2cc1C#N
InChIInChI=1S/C11H8BrNS/c1-7-2-8-3-10(5-12)14-11(8)4-9(7)6-13/h2-4H,5H2,1H3
InChIKeyCUEYUXMIVCGCRV-UHFFFAOYSA-N
MW266.16 g/mol
LogP3.98
Rot. Bonds1

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

2-(bromomethyl)-5-methyl-1-benzothiophene-6-carbonitrile (PubChem CID 131034293) has the molecular formula C11H8BrNS and a molecular weight of 266.16 g/mol. Its IUPAC name is 2-(bromomethyl)-5-methyl-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-5-methyl-1-benzothiophene-6-carbonitrile
PubChem CID131034293
Molecular FormulaC11H8BrNS
Molecular Weight266.16 g/mol
Exact Mass264.96
IUPAC Name2-(bromomethyl)-5-methyl-1-benzothiophene-6-carbonitrile
SMILESCc1cc2cc(CBr)sc2cc1C#N
InChIInChI=1S/C11H8BrNS/c1-7-2-8-3-10(5-12)14-11(8)4-9(7)6-13/h2-4H,5H2,1H3
InChIKeyCUEYUXMIVCGCRV-UHFFFAOYSA-N
XLogP3.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.16
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-5-hydroxy-1-benzothiophene-7-carbonitrile
CID 130826649
2-ethyl-6-hydroxy-1-benzothiophene-5-carbonitrile
CID 130877320
2-(6-fluoro-5-methyl-1-benzothiophen-2-yl)acetonitrile
CID 131030952
4-bromo-2,5-dimethylbenzonitrile
CID 56604249
2-(chloromethyl)-5,6-dimethyl-1-benzothiophene
CID 130866193
2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene
CID 130985198
2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane
CID 144672130
4-(bromomethyl)-5-iodo-2-methylbenzonitrile
CID 171019657
2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-6-amine
CID 130884983
2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130926407
2-(bromomethyl)-5-chloro-1-benzothiophen-6-ol
CID 130806016
5-amino-2-(bromomethyl)-1-benzothiophene-6-thiol
CID 130805471

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-methyl-1-benzothiophene-6-carbonitrile?
The IUPAC name of 2-(bromomethyl)-5-methyl-1-benzothiophene-6-carbonitrile (CID 131034293) is 2-(bromomethyl)-5-methyl-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 2-(bromomethyl)-5-methyl-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 2-(bromomethyl)-5-methyl-1-benzothiophene-6-carbonitrile is Cc1cc2cc(CBr)sc2cc1C#N.
What is the InChIKey of 2-(bromomethyl)-5-methyl-1-benzothiophene-6-carbonitrile?
The InChIKey is CUEYUXMIVCGCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNS/c1-7-2-8-3-10(5-12)14-11(8)4-9(7)6-13/h2-4H,5H2,1H3.
What are the key properties of 2-(bromomethyl)-5-methyl-1-benzothiophene-6-carbonitrile?
2-(bromomethyl)-5-methyl-1-benzothiophene-6-carbonitrile has a molecular weight of 266.16 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-methyl-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 131034293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).