1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4,4-difluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium — IUPAC name, SMILES, InChIKey & properties

Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4,4-difluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4,4-difluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4,4-difluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium (PubChem CID 159503823) has the molecular formula C73H84F10N2O17S8 and a molecular weight of 1707.99 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4,4-difluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium.

Molecular Properties

Compound Name	1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4,4-difluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium
PubChem CID	159503823
Molecular Formula	C73H84F10N2O17S8
Molecular Weight	1707.99 g/mol
Exact Mass	1706.34
IUPAC Name	1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4,4-difluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium
SMILES	CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.O=S1(=O)CCC(F)(F)S(=O)(=O)[N-]1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChI	InChI=1S/C18H23OS.C18H15S.C14H19OS.C12H14F2O6S.C8H11F6NO5S2.C3H4F2NO4S2/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15;4-3(5)1-2-11(7,8)6-12(3,9)10/h4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;3-5,8-9H,6-7,10-11H2,1-2H3;6-8H,1-5H2,(H,17,18,19);1-5H2,(H,18,19,20);1-2H2/q3*+1;;;-1/p-2
InChIKey	LZSOYGOXAHURHU-UHFFFAOYSA-L
XLogP	14.63
TPSA	303.83 Å²
H-Bond Donors
H-Bond Acceptors	17
Rotatable Bonds	19
Heavy Atoms	110
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1707.99
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4,4-difluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4,4-difluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium?

The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4,4-difluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium (CID 159503823) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4,4-difluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium.

What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4,4-difluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium?

The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4,4-difluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium is CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.O=S1(=O)CCC(F)(F)S(=O)(=O)[N-]1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4,4-difluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium?

The InChIKey is LZSOYGOXAHURHU-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H23OS.C18H15S.C14H19OS.C12H14F2O6S.C8H11F6NO5S2.C3H4F2NO4S2/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15;4-3(5)1-2-11(7,8)6-12(3,9)10/h4-5,8-11H,2-3,6-7,12-14H2,1H3;1-15H;3-5,8-9H,6-7,10-11H2,1-2H3;6-8H,1-5H2,(H,17,18,19);1-5H2,(H,18,19,20);1-2H2/q3*+1;;;-1/p-2.

What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4,4-difluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium?

Where does this data come from?

All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4,4-difluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium is sourced from PubChem (CID 159503823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).