C139H164F3O15S9+9 — CID 158923492
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (PubChem CID 158923492) has the molecular formula C139H164F3O15S9+9 and a molecular weight of 2420.42 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.
| Compound Name | 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium |
|---|---|
| PubChem CID | 158923492 |
| Molecular Formula | C139H164F3O15S9+9 |
| Molecular Weight | 2420.42 g/mol |
| Exact Mass | 2417.95 |
| IUPAC Name | 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;2-(1,4-oxathian-4-ium-4-yl)-1-phenylethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium |
| SMILES | CCCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C(C[S+]1CCCC1)c1ccc2ccccc2c1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCOCC1)c1ccccc1.Oc1ccc([S+]2CCCC2)c2ccccc12 |
| InChI | InChI=1S/C18H23OS.2C17H21O3S.C17H21O2S.C16H16F3OS.C16H17OS.C14H14OS.C12H15O2S.C12H15OS/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;2*1-18-8-9-20-16-6-7-17(21-12-10-19-11-13-21)15-5-3-2-4-14(15)16;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;17-16(12-18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;13-12(11-4-2-1-3-5-11)10-15-8-6-14-7-9-15;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2*2-7H,8-13H2,1H3;2-3,6-9H,4-5,10-13H2,1H3;1-2,5-8H,3-4,9-11H2;1-2,5-8,11H,3-4,9-10,12H2;1-2,5-8H,3-4,9-10H2;1-5H,6-10H2;1-3,6-7H,4-5,8-10H2/q6*+1;;2*+1/p+1 |
| InChIKey | JIDFFVKKRXUDET-UHFFFAOYSA-O |
| XLogP | 29.27 |
| TPSA | 172.97 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 166 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2420.42 |
| LogP ≤ 5 | 29.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 15 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'} |
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