ISDA: 9REY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JID

IUPAC Name: ~{tert}-butyl 2-[(2-sulfanylphenyl)carbonylamino]ethanoate

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: C13 H17 N O3 S

Molecular weight: 267.344

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{tert}-butyl 2-[(2-sulfanylphenyl)carbonylamino]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H17NO3S/c1-13(2,3)17-11(15)8-14-12(16)9-6-4-5-7-10(9)18/h4-7,18H,8H2,1-3H3,(H,14,16)
InChIKey	InChI	1.06	JERLKWRTQCNRHR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)OC(=O)CNC(=O)c1ccccc1S
SMILES	CACTVS	3.385	CC(C)(C)OC(=O)CNC(=O)c1ccccc1S
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)CNC(=O)c1ccccc1S
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)CNC(=O)c1ccccc1S