ISDA: 30QY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J7B

IUPAC Name: 1-methylsulfonylpyrrole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc[nH]c1

InChI: InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H

InChI Key: KAESVJOAVNADME-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C5 H7 N O2 S

Molecular weight: 145.180

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 9

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-methylsulfonylpyrrole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C5H7NO2S/c1-9(7,8)6-4-2-3-5-6/h2-5H,1H3
InChIKey	InChI	1.06	ZNRLSDRSVBEBMA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)n1cccc1
SMILES	CACTVS	3.385	C[S](=O)(=O)n1cccc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)n1cccc1
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)n1cccc1