ISDA: 9szz

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JQW

IUPAC Name: 3-bromanyl-1-benzothiophene 1,1-dioxide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S1(=O)C=Cc2ccccc21

InChI: InChI=1S/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H

InChI Key: FRJNKYGTHPUSJR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H5 Br O2 S

Molecular weight: 245.093

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-bromanyl-1-benzothiophene 1,1-dioxide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C8H5BrO2S/c9-7-5-12(10,11)8-4-2-1-3-6(7)8/h1-5H
InChIKey	InChI	1.06	BWCBGYFBSVPRLL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	BrC1=C[S](=O)(=O)c2ccccc12
SMILES	CACTVS	3.385	BrC1=C[S](=O)(=O)c2ccccc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=CS2(=O)=O)Br
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=CS2(=O)=O)Br

Chemical Database Mapping