Structural Complex
Chemical ID: A1C4P
IUPAC Name: 1-(morpholin-4-yl)-2-sulfanylethan-1-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1COCCN1
InChI: InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2
InChI Key: YNAVUWVOSKDBBP-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C6 H11 N O2 S
Molecular weight: 161.222
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 1
Rotatable Bonds: 2
Heavy Atoms: 10
Systematic name
Program Version Descriptor
ACDLabs 14.52 1-(morpholin-4-yl)-2-sulfanylethan-1-one
OpenEye OEToolkits 3.1.0.0 1-morpholin-4-yl-2-sulfanyl-ethanone
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(CS)N1CCOCC1
InChI InChI 1.06 InChI=1S/C6H11NO2S/c8-6(5-10)7-1-3-9-4-2-7/h10H,1-5H2
InChIKey InChI 1.06 MCUXYBBFLCGNJU-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 SCC(=O)N1CCOCC1
SMILES CACTVS 3.385 SCC(=O)N1CCOCC1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C1COCCN1C(=O)CS
SMILES OpenEye OEToolkits 3.1.0.0 C1COCCN1C(=O)CS
Chemical Database Mapping
Database Reference ID
PubChem 916332
ZINC ZINC000000502532
SureChEMBL SCHEMBL5807658
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