1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
C104H131F3O12S6+6 — CID 157178520
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
SMILESCCCCC[SH+]c1ccc(OCCOC)c2ccccc12.CCCCC[SH+]c1ccc(OCOC)c2ccccc12.COCCOCCOc1ccc([S+]2CCCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C20H27O3S.C18H24O2S.C17H21O2S.C17H22O2S.C16H16F3OS.C16H19O2S/c1-21-11-12-22-13-14-23-19-9-10-20(24-15-5-2-6-16-24)18-8-4-3-7-17(18)19;1-3-4-7-14-21-18-11-10-17(20-13-12-19-2)15-8-5-6-9-16(15)18;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;1-3-4-7-12-20-17-11-10-16(19-13-18-2)14-8-5-6-9-15(14)17;17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;1-17-12-18-15-8-9-16(19-10-4-5-11-19)14-7-3-2-6-13(14)15/h3-4,7-10H,2,5-6,11-16H2,1H3;5-6,8-11H,3-4,7,12-14H2,1-2H3;2-3,6-9H,4-5,10-13H2,1H3;5-6,8-11H,3-4,7,12-13H2,1-2H3;1-2,5-8H,3-4,9-11H2;2-3,6-9H,4-5,10-12H2,1H3/q+1;;+1;;2*+1/p+2
InChIKeyAOHLKXHHFHATRC-UHFFFAOYSA-P
MW1822.58 g/mol
LogP24.24
Rot. Bonds37
About 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (PubChem CID 157178520) has the molecular formula C104H131F3O12S6+6 and a molecular weight of 1822.58 g/mol. Its IUPAC name is 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.
Molecular Properties
| Compound Name | 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium |
|---|---|
| PubChem CID | 157178520 |
| Molecular Formula | C104H131F3O12S6+6 |
| Molecular Weight | 1822.58 g/mol |
| Exact Mass | 1820.79 |
| IUPAC Name | 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium |
| SMILES | CCCCC[SH+]c1ccc(OCCOC)c2ccccc12.CCCCC[SH+]c1ccc(OCOC)c2ccccc12.COCCOCCOc1ccc([S+]2CCCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12 |
| InChI | InChI=1S/C20H27O3S.C18H24O2S.C17H21O2S.C17H22O2S.C16H16F3OS.C16H19O2S/c1-21-11-12-22-13-14-23-19-9-10-20(24-15-5-2-6-16-24)18-8-4-3-7-17(18)19;1-3-4-7-14-21-18-11-10-17(20-13-12-19-2)15-8-5-6-9-16(15)18;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;1-3-4-7-12-20-17-11-10-16(19-13-18-2)14-8-5-6-9-15(14)17;17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;1-17-12-18-15-8-9-16(19-10-4-5-11-19)14-7-3-2-6-13(14)15/h3-4,7-10H,2,5-6,11-16H2,1H3;5-6,8-11H,3-4,7,12-14H2,1-2H3;2-3,6-9H,4-5,10-13H2,1H3;5-6,8-11H,3-4,7,12-13H2,1-2H3;1-2,5-8H,3-4,9-11H2;2-3,6-9H,4-5,10-12H2,1H3/q+1;;+1;;2*+1/p+2 |
| InChIKey | AOHLKXHHFHATRC-UHFFFAOYSA-P |
| XLogP | 24.24 |
| TPSA | 110.76 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 125 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1822.58 |
| LogP ≤ 5 | 24.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The IUPAC name of 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (CID 157178520) is 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.
What is the SMILES notation for 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The canonical SMILES for 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is CCCCC[SH+]c1ccc(OCCOC)c2ccccc12.CCCCC[SH+]c1ccc(OCOC)c2ccccc12.COCCOCCOc1ccc([S+]2CCCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.
What is the InChIKey of 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The InChIKey is AOHLKXHHFHATRC-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H27O3S.C18H24O2S.C17H21O2S.C17H22O2S.C16H16F3OS.C16H19O2S/c1-21-11-12-22-13-14-23-19-9-10-20(24-15-5-2-6-16-24)18-8-4-3-7-17(18)19;1-3-4-7-14-21-18-11-10-17(20-13-12-19-2)15-8-5-6-9-16(15)18;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;1-3-4-7-12-20-17-11-10-16(19-13-18-2)14-8-5-6-9-15(14)17;17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;1-17-12-18-15-8-9-16(19-10-4-5-11-19)14-7-3-2-6-13(14)15/h3-4,7-10H,2,5-6,11-16H2,1H3;5-6,8-11H,3-4,7,12-14H2,1-2H3;2-3,6-9H,4-5,10-13H2,1H3;5-6,8-11H,3-4,7,12-13H2,1-2H3;1-2,5-8H,3-4,9-11H2;2-3,6-9H,4-5,10-12H2,1H3/q+1;;+1;;2*+1/p+2.
What are the key properties of 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium has a molecular weight of 1822.58 g/mol, XLogP of 24.24, 37 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thian-1-ium;[4-(2-methoxyethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;[4-(methoxymethoxy)naphthalen-1-yl]-pentylsulfanium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 157178520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157178520 — identifiers, structure, computed properties (public domain)
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