ISDA: 8HZU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: T9O

IUPAC Name: (5R)-2-butanimidoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C=CCCC1

InChI: InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2

InChI Key: FWFSEYBSWVRWGL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H25 N O2 S

Molecular weight: 283.430

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 11

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(5~{R})-2-butanimidoyl-5-[(2~{R})-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H25NO2S/c1-4-6-12(16)15-13(17)8-11(9-14(15)18)7-10(3)19-5-2/h10-11,16-17H,4-9H2,1-3H3/b16-12+/t10-,11-/m1/s1
InChIKey	InChI	1.06	HITMLPXCKXYULH-XLMABRIASA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC(=N)C1=C(O)C[C@@H](C[C@@H](C)SCC)CC1=O
SMILES	CACTVS	3.385	CCCC(=N)C1=C(O)C[CH](C[CH](C)SCC)CC1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\CCC)/C1=C(C[C@H](CC1=O)C[C@@H](C)SCC)O
SMILES	OpenEye OEToolkits	2.0.7	CCCC(=N)C1=C(CC(CC1=O)CC(C)SCC)O