ISDA: 9INO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D9U

IUPAC Name: 2-methylpropyl (~{E})-4-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S1(=O)CCCC1

InChI: InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2

InChI Key: HXJUTPCZVOIRIF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H19 N O5 S

Molecular weight: 289.348

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-methylpropyl (~{E})-4-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]amino]-4-oxidanylidene-but-2-enoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H19NO5S/c1-9(2)7-18-12(15)4-3-11(14)13-10-5-6-19(16,17)8-10/h3-4,9-10H,5-8H2,1-2H3,(H,13,14)/b4-3-
InChIKey	InChI	1.06	FCRDTNJXBJITIJ-ARJAWSKDSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)COC(=O)\C=C\C(=O)N[C@@H]1CC[S](=O)(=O)C1
SMILES	CACTVS	3.385	CC(C)COC(=O)C=CC(=O)N[CH]1CC[S](=O)(=O)C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)COC(=O)/C=C/C(=O)N[C@@H]1CCS(=O)(=O)C1
SMILES	OpenEye OEToolkits	2.0.7	CC(C)COC(=O)C=CC(=O)NC1CCS(=O)(=O)C1