dibutyl-[3,3-dimethyl-1-(4-methylphenyl)-1-oxobutan-2-yl]sulfanium;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;dioctyl(phenacyl)sulfanium;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;dodecyl-methyl-phenacylsulfanium;ethyl-(2-hydroxyethyl)-phenacylsulfanium;ethyl-phenacyl-propan-2-ylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one

C166H234F2O14S11+10 — CID 160745749

About dibutyl-[3,3-dimethyl-1-(4-methylphenyl)-1-oxobutan-2-yl]sulfanium;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;dioctyl(phenacyl)sulfanium;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;dodecyl-methyl-phenacylsulfanium;ethyl-(2-hydroxyethyl)-phenacylsulfanium;ethyl-phenacyl-propan-2-ylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one

dibutyl-[3,3-dimethyl-1-(4-methylphenyl)-1-oxobutan-2-yl]sulfanium;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;dioctyl(phenacyl)sulfanium;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;dodecyl-methyl-phenacylsulfanium;ethyl-(2-hydroxyethyl)-phenacylsulfanium;ethyl-phenacyl-propan-2-ylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one (PubChem CID 160745749) has the molecular formula C166H234F2O14S11+10 and a molecular weight of 2844.42 g/mol. Its IUPAC name is dibutyl-[3,3-dimethyl-1-(4-methylphenyl)-1-oxobutan-2-yl]sulfanium;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;dioctyl(phenacyl)sulfanium;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;dodecyl-methyl-phenacylsulfanium;ethyl-(2-hydroxyethyl)-phenacylsulfanium;ethyl-phenacyl-propan-2-ylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one.

Molecular Properties

• Compound Name: dibutyl-[3,3-dimethyl-1-(4-methylphenyl)-1-oxobutan-2-yl]sulfanium;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;dioctyl(phenacyl)sulfanium;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;dodecyl-methyl-phenacylsulfanium;ethyl-(2-hydroxyethyl)-phenacylsulfanium;ethyl-phenacyl-propan-2-ylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one
• PubChem CID: 160745749
• Molecular Formula: C166H234F2O14S11+10
• Molecular Weight: 2844.42 g/mol
• Exact Mass: 2841.44
• IUPAC Name: dibutyl-[3,3-dimethyl-1-(4-methylphenyl)-1-oxobutan-2-yl]sulfanium;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;dioctyl(phenacyl)sulfanium;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;dodecyl-methyl-phenacylsulfanium;ethyl-(2-hydroxyethyl)-phenacylsulfanium;ethyl-phenacyl-propan-2-ylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one
• SMILES: CC(C)(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCCC1.CCCCCCCCCCCC[S+](C)CC(=O)c1ccccc1.CCCCCCCC[S+](CCCCCCCC)CC(=O)c1ccccc1.CCCC[S+](CCCC)C(C(=O)c1ccc(C)cc1)C(C)(C)C.CC[S+](CC(=O)c1ccccc1)C(C)C.CC[S+](CCO)CC(=O)c1ccccc1.COC(=O)CC[S+](C)CC(=O)c1ccccc1.O=C(C[S+]1CCCC1)c1ccc(O)cc1.O=C(c1ccccc1)C(F)(F)[S+]1CCCC1.O=C(c1ccccc1)C(c1ccccc1)[S+]1CCCC1
• InChI: InChI=1S/C24H41OS.2C21H35OS.C20H23OS2.C18H19OS.C13H17O3S.C13H19OS.C12H13F2OS.C12H14O2S.C12H17O2S/c1-3-5-7-9-11-16-20-26(21-17-12-10-8-6-4-2)22-24(25)23-18-14-13-15-19-23;1-7-9-15-23(16-10-8-2)20(21(4,5)6)19(22)18-13-11-17(3)12-14-18;1-3-4-5-6-7-8-9-10-11-15-18-23(2)19-21(22)20-16-13-12-14-17-20;1-20(2,23-14-6-7-15-23)19(21)16-10-12-18(13-11-16)22-17-8-4-3-5-9-17;19-17(15-9-3-1-4-10-15)18(20-13-7-8-14-20)16-11-5-2-6-12-16;1-16-13(15)8-9-17(2)10-12(14)11-6-4-3-5-7-11;1-4-15(11(2)3)10-13(14)12-8-6-5-7-9-12;13-12(14,16-8-4-5-9-16)11(15)10-6-2-1-3-7-10;13-11-5-3-10(4-6-11)12(14)9-15-7-1-2-8-15;1-2-15(9-8-13)10-12(14)11-6-4-3-5-7-11/h13-15,18-19H,3-12,16-17,20-22H2,1-2H3;11-14,20H,7-10,15-16H2,1-6H3;12-14,16-17H,3-11,15,18-19H2,1-2H3;3-5,8-13H,6-7,14-15H2,1-2H3;1-6,9-12,18H,7-8,13-14H2;3-7H,8-10H2,1-2H3;5-9,11H,4,10H2,1-3H3;1-3,6-7H,4-5,8-9H2;3-6H,1-2,7-9H2;3-7,13H,2,8-10H2,1H3/q8*+1;;+1/p+1
• InChIKey: RWEBRSPHBCHLFM-UHFFFAOYSA-O
• XLogP: 39.25
• TPSA: 237.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 72
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2844.42
LogP ≤ 5	39.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibutyl-[3,3-dimethyl-1-(4-methylphenyl)-1-oxobutan-2-yl]sulfanium;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;dioctyl(phenacyl)sulfanium;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;dodecyl-methyl-phenacylsulfanium;ethyl-(2-hydroxyethyl)-phenacylsulfanium;ethyl-phenacyl-propan-2-ylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one?

The IUPAC name of dibutyl-[3,3-dimethyl-1-(4-methylphenyl)-1-oxobutan-2-yl]sulfanium;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;dioctyl(phenacyl)sulfanium;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;dodecyl-methyl-phenacylsulfanium;ethyl-(2-hydroxyethyl)-phenacylsulfanium;ethyl-phenacyl-propan-2-ylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one (CID 160745749) is dibutyl-[3,3-dimethyl-1-(4-methylphenyl)-1-oxobutan-2-yl]sulfanium;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;dioctyl(phenacyl)sulfanium;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;dodecyl-methyl-phenacylsulfanium;ethyl-(2-hydroxyethyl)-phenacylsulfanium;ethyl-phenacyl-propan-2-ylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one.

What is the SMILES notation for dibutyl-[3,3-dimethyl-1-(4-methylphenyl)-1-oxobutan-2-yl]sulfanium;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;dioctyl(phenacyl)sulfanium;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;dodecyl-methyl-phenacylsulfanium;ethyl-(2-hydroxyethyl)-phenacylsulfanium;ethyl-phenacyl-propan-2-ylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one?

The canonical SMILES for dibutyl-[3,3-dimethyl-1-(4-methylphenyl)-1-oxobutan-2-yl]sulfanium;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;dioctyl(phenacyl)sulfanium;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;dodecyl-methyl-phenacylsulfanium;ethyl-(2-hydroxyethyl)-phenacylsulfanium;ethyl-phenacyl-propan-2-ylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one is CC(C)(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCCC1.CCCCCCCCCCCC[S+](C)CC(=O)c1ccccc1.CCCCCCCC[S+](CCCCCCCC)CC(=O)c1ccccc1.CCCC[S+](CCCC)C(C(=O)c1ccc(C)cc1)C(C)(C)C.CC[S+](CC(=O)c1ccccc1)C(C)C.CC[S+](CCO)CC(=O)c1ccccc1.COC(=O)CC[S+](C)CC(=O)c1ccccc1.O=C(C[S+]1CCCC1)c1ccc(O)cc1.O=C(c1ccccc1)C(F)(F)[S+]1CCCC1.O=C(c1ccccc1)C(c1ccccc1)[S+]1CCCC1.

What is the InChIKey of dibutyl-[3,3-dimethyl-1-(4-methylphenyl)-1-oxobutan-2-yl]sulfanium;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;dioctyl(phenacyl)sulfanium;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;dodecyl-methyl-phenacylsulfanium;ethyl-(2-hydroxyethyl)-phenacylsulfanium;ethyl-phenacyl-propan-2-ylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one?

The InChIKey is RWEBRSPHBCHLFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H41OS.2C21H35OS.C20H23OS2.C18H19OS.C13H17O3S.C13H19OS.C12H13F2OS.C12H14O2S.C12H17O2S/c1-3-5-7-9-11-16-20-26(21-17-12-10-8-6-4-2)22-24(25)23-18-14-13-15-19-23;1-7-9-15-23(16-10-8-2)20(21(4,5)6)19(22)18-13-11-17(3)12-14-18;1-3-4-5-6-7-8-9-10-11-15-18-23(2)19-21(22)20-16-13-12-14-17-20;1-20(2,23-14-6-7-15-23)19(21)16-10-12-18(13-11-16)22-17-8-4-3-5-9-17;19-17(15-9-3-1-4-10-15)18(20-13-7-8-14-20)16-11-5-2-6-12-16;1-16-13(15)8-9-17(2)10-12(14)11-6-4-3-5-7-11;1-4-15(11(2)3)10-13(14)12-8-6-5-7-9-12;13-12(14,16-8-4-5-9-16)11(15)10-6-2-1-3-7-10;13-11-5-3-10(4-6-11)12(14)9-15-7-1-2-8-15;1-2-15(9-8-13)10-12(14)11-6-4-3-5-7-11/h13-15,18-19H,3-12,16-17,20-22H2,1-2H3;11-14,20H,7-10,15-16H2,1-6H3;12-14,16-17H,3-11,15,18-19H2,1-2H3;3-5,8-13H,6-7,14-15H2,1-2H3;1-6,9-12,18H,7-8,13-14H2;3-7H,8-10H2,1-2H3;5-9,11H,4,10H2,1-3H3;1-3,6-7H,4-5,8-9H2;3-6H,1-2,7-9H2;3-7,13H,2,8-10H2,1H3/q8*+1;;+1/p+1.

What are the key properties of dibutyl-[3,3-dimethyl-1-(4-methylphenyl)-1-oxobutan-2-yl]sulfanium;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;dioctyl(phenacyl)sulfanium;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;dodecyl-methyl-phenacylsulfanium;ethyl-(2-hydroxyethyl)-phenacylsulfanium;ethyl-phenacyl-propan-2-ylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one?

dibutyl-[3,3-dimethyl-1-(4-methylphenyl)-1-oxobutan-2-yl]sulfanium;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;dioctyl(phenacyl)sulfanium;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;dodecyl-methyl-phenacylsulfanium;ethyl-(2-hydroxyethyl)-phenacylsulfanium;ethyl-phenacyl-propan-2-ylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one has a molecular weight of 2844.42 g/mol, XLogP of 39.25, 72 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dibutyl-[3,3-dimethyl-1-(4-methylphenyl)-1-oxobutan-2-yl]sulfanium;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;dioctyl(phenacyl)sulfanium;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;dodecyl-methyl-phenacylsulfanium;ethyl-(2-hydroxyethyl)-phenacylsulfanium;ethyl-phenacyl-propan-2-ylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 160745749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).