ISDA: 9JJZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ECA

IUPAC Name: methyl 4-[[(3~{S})-1,1-bis(oxidanylidene)thiolan-3-yl]-(2,2-dimethylpropyl)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: C14 H23 N O5 S

Molecular weight: 317.401

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 21

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H23NO5S/c1-14(2,3)10-15(11-7-8-21(18,19)9-11)12(16)5-6-13(17)20-4/h5-6,11H,7-10H2,1-4H3/b6-5-/t11-/m0/s1
InChIKey	InChI	1.06	DKASLCTZAJFOAZ-GZTOBOFZSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)\C=C/C(=O)N(CC(C)(C)C)[C@H]1CC[S](=O)(=O)C1
SMILES	CACTVS	3.385	COC(=O)C=CC(=O)N(CC(C)(C)C)[CH]1CC[S](=O)(=O)C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)CN([C@H]1CCS(=O)(=O)C1)C(=O)C=CC(=O)OC
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)CN(C1CCS(=O)(=O)C1)C(=O)C=CC(=O)OC