1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one;(4-methoxyphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one;trifluoromethanesulfonate

C167H222F3O14S13+11 — CID 161225113

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one;(4-methoxyphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one;trifluoromethanesulfonate

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one;(4-methoxyphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one;trifluoromethanesulfonate (PubChem CID 161225113) has the molecular formula C167H222F3O14S13+11 and a molecular weight of 2927.46 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one;(4-methoxyphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one;(4-methoxyphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one;trifluoromethanesulfonate
• PubChem CID: 161225113
• Molecular Formula: C167H222F3O14S13+11
• Molecular Weight: 2927.46 g/mol
• Exact Mass: 2924.29
• IUPAC Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one;(4-methoxyphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one;trifluoromethanesulfonate
• SMILES: CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CC1(C)CC(=O)C=C(C[S+]2CCCC2)C1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.COc1ccc([SH2+])cc1.Cc1ccc(C(=O)C([S+]2CCCC2)C(C)(C)C)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(C[S+]1CCCC1)C1=CCCCC1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C1C=CCCC1[S+]1CCCC1.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C20H29OS.C19H17S.C18H23OS.C17H25OS.C14H19OS.C13H21OS.C12H19OS.3C12H15OS.C10H15OS.C7H8OS.CHF3O3S/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-13-7-9-14(10-8-13)15(18)16(17(2,3)4)19-11-5-6-12-19;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;1-13(2)8-11(7-12(14)9-13)10-15-5-3-4-6-15;4*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;11-9-5-1-2-6-10(9)12-7-3-4-8-12;1-8-6-2-4-7(9)5-3-6;2-1(3,4)8(5,6)7/h10-13,16H,3-9,14-15H2,1-2H3;2-15H,1H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;7-10,16H,5-6,11-12H2,1-4H3;3-5,8-9H,6-7,10-11H2,1-2H3;7H,3-6,8-10H2,1-2H3;6H,1-5,7-10H2;3*1-3,6-7H,4-5,8-10H2;1,5,10H,2-4,6-8H2;2-5,9H,1H3;(H,5,6,7)/q11*+1
• InChIKey: UYAAISOIOLVPQP-UHFFFAOYSA-N
• XLogP: 36.88
• TPSA: 229.29 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2927.46
LogP ≤ 5	36.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one;(4-methoxyphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one;trifluoromethanesulfonate?

The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one;(4-methoxyphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one;trifluoromethanesulfonate (CID 161225113) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one;(4-methoxyphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one;trifluoromethanesulfonate.

What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one;(4-methoxyphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one;trifluoromethanesulfonate?

The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one;(4-methoxyphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one;trifluoromethanesulfonate is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CC1(C)CC(=O)C=C(C[S+]2CCCC2)C1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.COc1ccc([SH2+])cc1.Cc1ccc(C(=O)C([S+]2CCCC2)C(C)(C)C)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(C[S+]1CCCC1)C1=CCCCC1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C1C=CCCC1[S+]1CCCC1.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one;(4-methoxyphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one;trifluoromethanesulfonate?

The InChIKey is UYAAISOIOLVPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29OS.C19H17S.C18H23OS.C17H25OS.C14H19OS.C13H21OS.C12H19OS.3C12H15OS.C10H15OS.C7H8OS.CHF3O3S/c1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-13-7-9-14(10-8-13)15(18)16(17(2,3)4)19-11-5-6-12-19;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;1-13(2)8-11(7-12(14)9-13)10-15-5-3-4-6-15;4*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;11-9-5-1-2-6-10(9)12-7-3-4-8-12;1-8-6-2-4-7(9)5-3-6;2-1(3,4)8(5,6)7/h10-13,16H,3-9,14-15H2,1-2H3;2-15H,1H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;7-10,16H,5-6,11-12H2,1-4H3;3-5,8-9H,6-7,10-11H2,1-2H3;7H,3-6,8-10H2,1-2H3;6H,1-5,7-10H2;3*1-3,6-7H,4-5,8-10H2;1,5,10H,2-4,6-8H2;2-5,9H,1H3;(H,5,6,7)/q11*+1;;.

What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one;(4-methoxyphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one;trifluoromethanesulfonate?

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one;(4-methoxyphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one;trifluoromethanesulfonate has a molecular weight of 2927.46 g/mol, XLogP of 36.88, 34 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one;(4-methoxyphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one;trifluoromethanesulfonate is sourced from PubChem (CID 161225113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).