ISDA: 9UPY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L9K

IUPAC Name: 2-hexylsulfanyl-4-oxidanyl-1~{H}-pyrimidin-6-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccnc[nH]1

InChI: InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)

InChI Key: DNCYBUMDUBHIJZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H16 N2 O2 S

Molecular weight: 228.311

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-hexylsulfanyl-4-oxidanyl-1~{H}-pyrimidin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H16N2O2S/c1-2-3-4-5-6-15-10-11-8(13)7-9(14)12-10/h7H,2-6H2,1H3,(H2,11,12,13,14)
InChIKey	InChI	1.06	UYXOAKRMLQKLQX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCSC1=NC(=CC(=O)N1)O
SMILES	CACTVS	3.385	CCCCCCSC1=NC(=CC(=O)N1)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCSC1=NC(=CC(=O)N1)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCSC1=NC(=CC(=O)N1)O