ISDA: 5QHM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: GQA

IUPAC Name: 1-methyl-3-oxidanyl-pyridine-2-thione

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: S=c1cccc[nH]1

InChI: InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)

InChI Key: WHMDPDGBKYUEMW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H7 N O S

Molecular weight: 141.191

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 9

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	1-methyl-3-oxidanyl-pyridine-2-thione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C6H7NOS/c1-7-4-2-3-5(8)6(7)9/h2-4,8H,1H3
InChIKey	InChI	1.03	SQEXIHSVVCJZTQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C=CC=C(O)C1=S
SMILES	CACTVS	3.385	CN1C=CC=C(O)C1=S
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN1C=CC=C(C1=S)O
SMILES	OpenEye OEToolkits	2.0.6	CN1C=CC=C(C1=S)O

Chemical Database Mapping

Database	Reference ID
PubChem	3751472
SureChEMBL	SCHEMBL1298229