3,6,12,15-Tetraoxa-9-thia-19-azabicyclo[15.3.1]henicosa-1(21),17,19-triene-2,16-dione

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Basic information

CAS: 68436-54-4
Standard SMILES: O=C1OCCOCCSCCOCCOC(=O)c2cncc1c2
InChIKey: BZYLYAKGGUQTCW-UHFFFAOYSA-N
Molecular formula: C15H19NO6S
Average molar mass: 341.4 g/mol
Monoisotopic mass: 341.0933085

Names & identifiers

Preferred name: 3,6,12,15-Tetraoxa-9-thia-19-azabicyclo[15.3.1]henicosa-1(21),17,19-triene-2,16-dione
IUPAC: 3,6,12,15-tetraoxa-9-thia-19-azabicyclo[15.3.1]henicosa-1(21),17,19-triene-2,16-dione
English name: 3,6,12,15-tetraoxa-9-thia-19-azabicyclo[15.3.1]henicosa-18,20,22-trien e-2,16-dione
Molecular formula: C15H19NO6S
Molecular weight: 341.38

Names & synonyms

68436-54-4NSC2978453,6,12,15-tetraoxa-9-thia-19-azabicyclo[15.3.1]henicosa-1(21),17,19-triene-2,16-dioneDTXSID50315838NSC-2978453,6,12,15-tetraoxa-9-thia-19-azabicyclo[15.3.1]henicosa-18,20,22-trien e-2,16-dione3,6,12,15-Tetraoxa-9-thia-19-azabicyclo[15.3.1]heneicosa-1(21),17,19-triene-2,16-dione

Database identifiers

CAS: 68436-54-4
PubChem CID: 326424
DTXSID: DTXSID50315838

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 109 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 0
Heavy atoms: 23
Formal charge: 0
Complexity: 349

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Compound notes

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