1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium

C84H97F6O7S5+5 — CID 161464369

IUPAC1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
SMILESCC(C)(C)Oc1ccc([S+]2CCCC2)c2ccccc12.COCOc1ccc([S+]2CCCC2)c2ccccc12.COCOc1ccc([S+]2CCCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCCC2)c2ccccc12
InChIInChI=1S/C18H23OS.C17H18F3OS.C17H21O2S.C16H16F3OS.C16H19O2S/c1-18(2,3)19-16-10-11-17(20-12-6-7-13-20)15-9-5-4-8-14(15)16;18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15;1-18-13-19-16-9-10-17(20-11-5-2-6-12-20)15-8-4-3-7-14(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;1-17-12-18-15-8-9-16(19-10-4-5-11-19)14-7-3-2-6-13(14)15/h4-5,8-11H,6-7,12-13H2,1-3H3;2-3,6-9H,1,4-5,10-12H2;3-4,7-10H,2,5-6,11-13H2,1H3;1-2,5-8H,3-4,9-11H2;2-3,6-9H,4-5,10-12H2,1H3/q5*+1
InChIKeyWCFPSSOZVLOITF-UHFFFAOYSA-N
MW1493.02 g/mol
LogP21.86
Rot. Bonds16

About 1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium

1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (PubChem CID 161464369) has the molecular formula C84H97F6O7S5+5 and a molecular weight of 1493.02 g/mol. Its IUPAC name is 1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

Compound Name1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
PubChem CID161464369
Molecular FormulaC84H97F6O7S5+5
Molecular Weight1493.02 g/mol
Exact Mass1491.57
IUPAC Name1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
SMILESCC(C)(C)Oc1ccc([S+]2CCCC2)c2ccccc12.COCOc1ccc([S+]2CCCC2)c2ccccc12.COCOc1ccc([S+]2CCCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCCC2)c2ccccc12
InChIInChI=1S/C18H23OS.C17H18F3OS.C17H21O2S.C16H16F3OS.C16H19O2S/c1-18(2,3)19-16-10-11-17(20-12-6-7-13-20)15-9-5-4-8-14(15)16;18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15;1-18-13-19-16-9-10-17(20-11-5-2-6-12-20)15-8-4-3-7-14(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;1-17-12-18-15-8-9-16(19-10-4-5-11-19)14-7-3-2-6-13(14)15/h4-5,8-11H,6-7,12-13H2,1-3H3;2-3,6-9H,1,4-5,10-12H2;3-4,7-10H,2,5-6,11-13H2,1H3;1-2,5-8H,3-4,9-11H2;2-3,6-9H,4-5,10-12H2,1H3/q5*+1
InChIKeyWCFPSSOZVLOITF-UHFFFAOYSA-N
XLogP21.86
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001493.02
LogP ≤ 521.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium with MolForge

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Related Compounds

1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 167552056
1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-(4-propan-2-yloxynaphthalen-1-yl)thian-1-ium;1-(4-propan-2-yloxynaphthalen-1-yl)thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
CID 164968265
1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-(4-propan-2-yloxynaphthalen-1-yl)thian-1-ium;1-(4-propan-2-yloxynaphthalen-1-yl)thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 160921000
1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium
CID 140816243
2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
CID 158296777
4-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]-1,4-oxathian-4-ium
CID 140916021
methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 58520264
1-(4-tert-butylnaphthalen-1-yl)-1,4-dithian-1-ium;4-(4-tert-butylnaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-tert-butylphenyl)-1,4-dithian-1-ium;4-(1,4-dithian-1-ium-1-yl)naphthalen-1-ol;1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-dithian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
CID 163578457
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 159979413
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate
CID 162024596
1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium
CID 160582295
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 86664293

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The IUPAC name of 1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (CID 161464369) is 1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.
What is the SMILES notation for 1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The canonical SMILES for 1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is CC(C)(C)Oc1ccc([S+]2CCCC2)c2ccccc12.COCOc1ccc([S+]2CCCC2)c2ccccc12.COCOc1ccc([S+]2CCCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCCC2)c2ccccc12.
What is the InChIKey of 1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The InChIKey is WCFPSSOZVLOITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23OS.C17H18F3OS.C17H21O2S.C16H16F3OS.C16H19O2S/c1-18(2,3)19-16-10-11-17(20-12-6-7-13-20)15-9-5-4-8-14(15)16;18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15;1-18-13-19-16-9-10-17(20-11-5-2-6-12-20)15-8-4-3-7-14(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;1-17-12-18-15-8-9-16(19-10-4-5-11-19)14-7-3-2-6-13(14)15/h4-5,8-11H,6-7,12-13H2,1-3H3;2-3,6-9H,1,4-5,10-12H2;3-4,7-10H,2,5-6,11-13H2,1H3;1-2,5-8H,3-4,9-11H2;2-3,6-9H,4-5,10-12H2,1H3/q5*+1.
What are the key properties of 1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium has a molecular weight of 1493.02 g/mol, XLogP of 21.86, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 161464369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).