ISDA: 9VMP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E2R

IUPAC Name: methyl N-[(3S)-1,1-bis(oxidanylidene)-2,3-dihydrothiophen-3-yl]carbamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S1(=O)C=CCC1

InChI: InChI=1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1,3H,2,4H2

InChI Key: DYGJDTCGUUMUBL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H9 N O4 S

Molecular weight: 191.205

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	methyl ~{N}-[(3~{S})-1,1-bis(oxidanylidene)-2,3-dihydrothiophen-3-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C6H9NO4S/c1-11-6(8)7-5-2-3-12(9,10)4-5/h2-3,5H,4H2,1H3,(H,7,8)/t5-/m0/s1
InChIKey	InChI	1.06	OGNGKUHXSBUSPY-YFKPBYRVSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)N[C@@H]1C[S](=O)(=O)C=C1
SMILES	CACTVS	3.385	COC(=O)N[CH]1C[S](=O)(=O)C=C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)N[C@@H]1CS(=O)(=O)C=C1
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)NC1CS(=O)(=O)C=C1

Chemical Database Mapping

Database	Reference ID
PubChem	7178294
ZINC	ZINC000004304365