ISDA: 7BAB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: T6W

IUPAC Name: 2-(2-chloro-4-nitrophenoxy)-2-methyl-N-(2-sulfanylethyl)propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H15 Cl N2 O4 S

Molecular weight: 318.777

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-(2-chloro-4-nitrophenoxy)-2-methyl-N-(2-sulfanylethyl)propanamide
OpenEye OEToolkits	3.1.0.0	2-(2-chloranyl-4-nitro-phenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cc(ccc1OC(C)(C)C(=O)NCCS)[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C12H15ClN2O4S/c1-12(2,11(16)14-5-6-20)19-10-4-3-8(15(17)18)7-9(10)13/h3-4,7,20H,5-6H2,1-2H3,(H,14,16)
InChIKey	InChI	1.06	BGKWYSUOQHOPST-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(Oc1ccc(cc1Cl)[N+]([O-])=O)C(=O)NCCS
SMILES	CACTVS	3.385	CC(C)(Oc1ccc(cc1Cl)[N+]([O-])=O)C(=O)NCCS
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(C(=O)NCCS)Oc1ccc(cc1Cl)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C(=O)NCCS)Oc1ccc(cc1Cl)[N+](=O)[O-]

Chemical Database Mapping

Database	Reference ID
PubChem	155928381