1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-[4-(trifluoromethoxymethyl)naphthalen-1-yl]thiolan-1-ium

C70H65F3O3S4+4 — CID 159391139

IUPAC1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-[4-(trifluoromethoxymethyl)naphthalen-1-yl]thiolan-1-ium
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)OCc1ccc([S+]2CCCC2)c2ccccc12.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H13OS.C18H23OS.C18H13S.C16H16F3OS/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;17-16(18,19)20-11-12-7-8-15(21-9-3-4-10-21)14-6-2-1-5-13(12)14/h1-13H;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-13H;1-2,5-8H,3-4,9-11H2/q4*+1
InChIKeyLMCZRHXGVDUMEU-UHFFFAOYSA-N
MW1139.55 g/mol
LogP20.06
Rot. Bonds10

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-[4-(trifluoromethoxymethyl)naphthalen-1-yl]thiolan-1-ium

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-[4-(trifluoromethoxymethyl)naphthalen-1-yl]thiolan-1-ium (PubChem CID 159391139) has the molecular formula C70H65F3O3S4+4 and a molecular weight of 1139.55 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-[4-(trifluoromethoxymethyl)naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

Compound Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-[4-(trifluoromethoxymethyl)naphthalen-1-yl]thiolan-1-ium
PubChem CID159391139
Molecular FormulaC70H65F3O3S4+4
Molecular Weight1139.55 g/mol
Exact Mass1138.37
IUPAC Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-[4-(trifluoromethoxymethyl)naphthalen-1-yl]thiolan-1-ium
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)OCc1ccc([S+]2CCCC2)c2ccccc12.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H13OS.C18H23OS.C18H13S.C16H16F3OS/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;17-16(18,19)20-11-12-7-8-15(21-9-3-4-10-21)14-6-2-1-5-13(12)14/h1-13H;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-13H;1-2,5-8H,3-4,9-11H2/q4*+1
InChIKeyLMCZRHXGVDUMEU-UHFFFAOYSA-N
XLogP20.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.55
LogP ≤ 520.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butoxynaphthalen-1-yl)thiolan-1-ium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-[4-(trifluoromethoxymethyl)naphthalen-1-yl]thiolan-1-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-butoxynaphthalen-1-yl)thiolan-1-ium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-[4-(trifluoromethoxymethyl)naphthalen-1-yl]thiolan-1-ium?
The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-[4-(trifluoromethoxymethyl)naphthalen-1-yl]thiolan-1-ium (CID 159391139) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-[4-(trifluoromethoxymethyl)naphthalen-1-yl]thiolan-1-ium.
What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-[4-(trifluoromethoxymethyl)naphthalen-1-yl]thiolan-1-ium?
The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-[4-(trifluoromethoxymethyl)naphthalen-1-yl]thiolan-1-ium is CCCCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)OCc1ccc([S+]2CCCC2)c2ccccc12.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-[4-(trifluoromethoxymethyl)naphthalen-1-yl]thiolan-1-ium?
The InChIKey is LMCZRHXGVDUMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13OS.C18H23OS.C18H13S.C16H16F3OS/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;17-16(18,19)20-11-12-7-8-15(21-9-3-4-10-21)14-6-2-1-5-13(12)14/h1-13H;4-5,8-11H,2-3,6-7,12-14H2,1H3;1-13H;1-2,5-8H,3-4,9-11H2/q4*+1.
What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-[4-(trifluoromethoxymethyl)naphthalen-1-yl]thiolan-1-ium?
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-[4-(trifluoromethoxymethyl)naphthalen-1-yl]thiolan-1-ium has a molecular weight of 1139.55 g/mol, XLogP of 20.06, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-[4-(trifluoromethoxymethyl)naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 159391139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).