ISDA: 9JJS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D9T

IUPAC Name: methyl (~{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: C9 H13 N O5 S

Molecular weight: 247.268

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	methyl (~{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/C9H13NO5S/c1-15-9(12)3-2-8(11)10-7-4-5-16(13,14)6-7/h2-3,7H,4-6H2,1H3,(H,10,11)/b3-2-
InChIKey	InChI	1.06	QELSDPDIUZGTDI-IHWYPQMZSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)/C=C/C(=O)N[C@@H]1CC[S](=O)(=O)C1
SMILES	CACTVS	3.385	COC(=O)C=CC(=O)N[CH]1CC[S](=O)(=O)C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)/C=C/C(=O)N[C@@H]1CCS(=O)(=O)C1
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)C=CC(=O)NC1CCS(=O)(=O)C1