About (E)-but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine
(E)-but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine (PubChem CID 6448197) has the molecular formula C24H23F4NO5S2
and a molecular weight of 545.58 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine |
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| PubChem CID | 6448197 |
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| Molecular Formula | C24H23F4NO5S2 |
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| Molecular Weight | 545.58 g/mol |
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| Exact Mass | 545.10 |
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| IUPAC Name | (E)-but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine |
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| SMILES | CN1CCC(C2Oc3ccc(F)cc3Sc3ccc(SC(F)(F)F)cc32)CC1.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C20H19F4NOS2.C4H4O4/c1-25-8-6-12(7-9-25)19-15-11-14(28-20(22,23)24)3-5-17(15)27-18-10-13(21)2-4-16(18)26-19;5-3(6)1-2-4(7)8/h2-5,10-12,19H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | FKQCRRQRXMQQFY-WLHGVMLRSA-N |
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| XLogP | 6.08 |
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| TPSA | 87.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.58 |
| LogP ≤ 5 | 6.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine?
The IUPAC name of (E)-but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine (CID 6448197) is (E)-but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine?
The canonical SMILES for (E)-but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine is CN1CCC(C2Oc3ccc(F)cc3Sc3ccc(SC(F)(F)F)cc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine?
The InChIKey is FKQCRRQRXMQQFY-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H19F4NOS2.C4H4O4/c1-25-8-6-12(7-9-25)19-15-11-14(28-20(22,23)24)3-5-17(15)27-18-10-13(21)2-4-16(18)26-19;5-3(6)1-2-4(7)8/h2-5,10-12,19H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine?
(E)-but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine has a molecular weight of 545.58 g/mol, XLogP of 6.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine is sourced from PubChem (CID 6448197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).