ISDA: 5AGY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 4NM

IUPAC Name: (4-nitrophenyl)methanethiol

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: C7 H7 N O2 S

Molecular weight: 169.201

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(4-nitrophenyl)methanethiol
OpenEye OEToolkits	3.1.0.0	(4-nitrophenyl)methanethiol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=[N+]([O-])c1ccc(CS)cc1
InChI	InChI	1.06	InChI=1S/C7H7NO2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2
InChIKey	InChI	1.06	ACFHLWCEZHYYKX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1ccc(CS)cc1
SMILES	CACTVS	3.385	[O-][N+](=O)c1ccc(CS)cc1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1CS)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1CS)[N+](=O)[O-]

Chemical Database Mapping

Database	Reference ID
PubChem	193619
ZINC	ZINC000031539700
SureChEMBL	SCHEMBL971349