3,9,15-Trioxa-6,12-dithia-21-azabicyclo(15.3.1)henicosa-1(21),17,19-triene-2,16-dione

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Basic information

CAS: 68436-51-1
Standard SMILES: O=C1OCCSCCOCCSCCOC(=O)c2cccc1n2
InChIKey: LRISKFCJYKCVKX-UHFFFAOYSA-N
Molecular formula: C15H19NO5S2
Average molar mass: 357.4 g/mol
Monoisotopic mass: 357.07046505

Names & identifiers

Preferred name: 3,9,15-Trioxa-6,12-dithia-21-azabicyclo(15.3.1)henicosa-1(21),17,19-triene-2,16-dione
IUPAC: 3,9,15-trioxa-6,12-dithia-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene-2,16-dione

Names & synonyms

68436-51-1S6VS289JTGUNII-S6VS289JTGNSC 2978443,9,15-Trioxa-6,12-dithia-21-azabicyclo(15.3.1)henicosa-1(21),17,19-triene-2,16-dioneNSC-297844DTXSID402185613,9,15-Trioxa-6,12-dithia-21-azabicyclo[15.3.1]henicosa-1(21),17,19-triene-2,16-dione3,9,15-TRIOXA-6,12-DITHIA-21-AZABICYCLO(15.3.1)HENEICOSA-1(21),17,19-TRIENE-2,16-DIONERefChem:91930DTXCID90141052NSC297844

Database identifiers

CAS: 68436-51-1
PubChem CID: 326423
DTXSID: DTXSID40218561
UNII: S6VS289JTG

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 125 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 0
Heavy atoms: 23
Formal charge: 0
Complexity: 351

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Compound notes

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