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;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium

C114H140F3O9S11+7 — CID 158930121

IUPAC1-(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;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium
SMILESCC(C)(C)c1ccc([S+]2CCOCC2)c2ccccc12.CC(C)(C)c1ccc([S+]2CCSCC2)c2ccccc12.CC(C)(C)c1ccc([S+]2CCSCC2)cc1.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.COCCOc1ccc([S+]2CCSCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCSCC2)c2ccccc12
InChIInChI=1S/C18H23OS.C18H23S2.C17H21O3S.C17H21O2S2.C16H16F3O2S.C14H14OS2.C14H21S2/c2*1-18(2,3)16-8-9-17(20-12-10-19-11-13-20)15-7-5-4-6-14(15)16;1-18-8-9-20-16-6-7-17(21-12-10-19-11-13-21)15-5-3-2-4-14(15)16;1-18-8-9-19-16-6-7-17(21-12-10-20-11-13-21)15-5-3-2-4-14(15)16;17-16(18,19)11-21-14-5-6-15(22-9-7-20-8-10-22)13-4-2-1-3-12(13)14;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h2*4-9H,10-13H2,1-3H3;2*2-7H,8-13H2,1H3;1-6H,7-11H2;1-6H,7-10H2;4-7H,8-11H2,1-3H3/q5*+1;;+1/p+1
InChIKeyJIYHHAZNQVGGBE-UHFFFAOYSA-O
MW2064.10 g/mol
LogP26.23
Rot. Bonds17

About 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;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium

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;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium (PubChem CID 158930121) has the molecular formula C114H140F3O9S11+7 and a molecular weight of 2064.10 g/mol. Its IUPAC name is 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;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium.

Molecular Properties

Compound Name1-(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;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium
PubChem CID158930121
Molecular FormulaC114H140F3O9S11+7
Molecular Weight2064.10 g/mol
Exact Mass2061.73
IUPAC Name1-(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;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium
SMILESCC(C)(C)c1ccc([S+]2CCOCC2)c2ccccc12.CC(C)(C)c1ccc([S+]2CCSCC2)c2ccccc12.CC(C)(C)c1ccc([S+]2CCSCC2)cc1.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.COCCOc1ccc([S+]2CCSCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCSCC2)c2ccccc12
InChIInChI=1S/C18H23OS.C18H23S2.C17H21O3S.C17H21O2S2.C16H16F3O2S.C14H14OS2.C14H21S2/c2*1-18(2,3)16-8-9-17(20-12-10-19-11-13-20)15-7-5-4-6-14(15)16;1-18-8-9-20-16-6-7-17(21-12-10-19-11-13-21)15-5-3-2-4-14(15)16;1-18-8-9-19-16-6-7-17(21-12-10-20-11-13-21)15-5-3-2-4-14(15)16;17-16(18,19)11-21-14-5-6-15(22-9-7-20-8-10-22)13-4-2-1-3-12(13)14;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h2*4-9H,10-13H2,1-3H3;2*2-7H,8-13H2,1H3;1-6H,7-11H2;1-6H,7-10H2;4-7H,8-11H2,1-3H3/q5*+1;;+1/p+1
InChIKeyJIYHHAZNQVGGBE-UHFFFAOYSA-O
XLogP26.23
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002064.10
LogP ≤ 526.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 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;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium?
The IUPAC name of 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;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium (CID 158930121) is 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;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium.
What is the SMILES notation for 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;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium?
The canonical SMILES for 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;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium is CC(C)(C)c1ccc([S+]2CCOCC2)c2ccccc12.CC(C)(C)c1ccc([S+]2CCSCC2)c2ccccc12.CC(C)(C)c1ccc([S+]2CCSCC2)cc1.COCCOc1ccc([S+]2CCOCC2)c2ccccc12.COCCOc1ccc([S+]2CCSCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCOCC2)c2ccccc12.Oc1ccc([S+]2CCSCC2)c2ccccc12.
What is the InChIKey of 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;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium?
The InChIKey is JIYHHAZNQVGGBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23OS.C18H23S2.C17H21O3S.C17H21O2S2.C16H16F3O2S.C14H14OS2.C14H21S2/c2*1-18(2,3)16-8-9-17(20-12-10-19-11-13-20)15-7-5-4-6-14(15)16;1-18-8-9-20-16-6-7-17(21-12-10-19-11-13-21)15-5-3-2-4-14(15)16;1-18-8-9-19-16-6-7-17(21-12-10-20-11-13-21)15-5-3-2-4-14(15)16;17-16(18,19)11-21-14-5-6-15(22-9-7-20-8-10-22)13-4-2-1-3-12(13)14;15-13-5-6-14(17-9-7-16-8-10-17)12-4-2-1-3-11(12)13;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h2*4-9H,10-13H2,1-3H3;2*2-7H,8-13H2,1H3;1-6H,7-11H2;1-6H,7-10H2;4-7H,8-11H2,1-3H3/q5*+1;;+1/p+1.
What are the key properties of 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;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium?
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;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium has a molecular weight of 2064.10 g/mol, XLogP of 26.23, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium is sourced from PubChem (CID 158930121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).