ISDA: 9QXH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JBA

IUPAC Name: 2,5-dichloro-4-methylthiophene-3-sulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccsc1

InChI: InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H

InChI Key: YTPLMLYBLZKORZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C5 H5 Cl2 N O2 S2

Molecular weight: 246.135

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2,5-bis(chloranyl)-4-methyl-thiophene-3-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C5H5Cl2NO2S2/c1-2-3(12(8,9)10)5(7)11-4(2)6/h1H3,(H2,8,9,10)
InChIKey	InChI	1.06	LPSODWMBVITHSX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(Cl)sc(Cl)c1[S](N)(=O)=O
SMILES	CACTVS	3.385	Cc1c(Cl)sc(Cl)c1[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(sc1Cl)Cl)S(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(sc1Cl)Cl)S(=O)(=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	139026333