1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;3,3-dimethyl-1-(4-propoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;bis((4-methylphenyl)-diphenylsulfanium);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate

C122H146F8O20S5+4 — CID 159386365

About 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;3,3-dimethyl-1-(4-propoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;bis((4-methylphenyl)-diphenylsulfanium);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate

1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;3,3-dimethyl-1-(4-propoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;bis((4-methylphenyl)-diphenylsulfanium);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate (PubChem CID 159386365) has the molecular formula C122H146F8O20S5+4 and a molecular weight of 2244.81 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;3,3-dimethyl-1-(4-propoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;bis((4-methylphenyl)-diphenylsulfanium);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate.

Molecular Properties

• Compound Name: 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;3,3-dimethyl-1-(4-propoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;bis((4-methylphenyl)-diphenylsulfanium);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate
• PubChem CID: 159386365
• Molecular Formula: C122H146F8O20S5+4
• Molecular Weight: 2244.81 g/mol
• Exact Mass: 2242.89
• IUPAC Name: 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;3,3-dimethyl-1-(4-propoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;bis((4-methylphenyl)-diphenylsulfanium);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate
• SMILES: CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3O2.CC(F)(F)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CC(F)(F)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.CCCOc1ccc(C(=O)C([S+]2CCCC2)C(C)(C)C)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H29OS.C19H29O2S.2C19H17S.C14H20F2O3.C11H12F2O4.C10H12F2O5S.C10H10F2O5/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;1-5-12-21-16-10-8-15(9-11-16)17(20)18(19(2,3)4)22-13-6-7-14-22;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-12(15,16)8-19-11(17)13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-11(12,13)10(15)17-7-4-2-5-6(3-4)9(14)16-8(5)7;1-10(11,12)9(13)16-7-4-2-5-6(3-4)18(14,15)17-8(5)7;1-10(11,12)9(14)17-6-4-2-3-5(15-4)7(6)16-8(3)13/h10-13,16H,3-9,14-15H2,1-2H3;8-11,18H,5-7,12-14H2,1-4H3;2*2-15H,1H3;9-10,18H,2-8H2,1H3;4-8H,2-3H2,1H3;4-8H,2-3H2,1H3;3-7H,2H2,1H3/q4*+1
• InChIKey: LLNVKDMQYDBVQG-UHFFFAOYSA-N
• XLogP: 24.38
• TPSA: 274.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2244.81
LogP ≤ 5	24.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;3,3-dimethyl-1-(4-propoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;bis((4-methylphenyl)-diphenylsulfanium);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate?

The IUPAC name of 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;3,3-dimethyl-1-(4-propoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;bis((4-methylphenyl)-diphenylsulfanium);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate (CID 159386365) is 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;3,3-dimethyl-1-(4-propoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;bis((4-methylphenyl)-diphenylsulfanium);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate.

What is the SMILES notation for 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;3,3-dimethyl-1-(4-propoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;bis((4-methylphenyl)-diphenylsulfanium);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate?

The canonical SMILES for 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;3,3-dimethyl-1-(4-propoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;bis((4-methylphenyl)-diphenylsulfanium);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(F)(F)C(=O)OC1C2CC3C(=O)OC1C3O2.CC(F)(F)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CC(F)(F)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.CCCOc1ccc(C(=O)C([S+]2CCCC2)C(C)(C)C)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;3,3-dimethyl-1-(4-propoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;bis((4-methylphenyl)-diphenylsulfanium);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate?

The InChIKey is LLNVKDMQYDBVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29OS.C19H29O2S.2C19H17S.C14H20F2O3.C11H12F2O4.C10H12F2O5S.C10H10F2O5/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;1-5-12-21-16-10-8-15(9-11-16)17(20)18(19(2,3)4)22-13-6-7-14-22;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-12(15,16)8-19-11(17)13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-11(12,13)10(15)17-7-4-2-5-6(3-4)9(14)16-8(5)7;1-10(11,12)9(13)16-7-4-2-5-6(3-4)18(14,15)17-8(5)7;1-10(11,12)9(14)17-6-4-2-3-5(15-4)7(6)16-8(3)13/h10-13,16H,3-9,14-15H2,1-2H3;8-11,18H,5-7,12-14H2,1-4H3;2*2-15H,1H3;9-10,18H,2-8H2,1H3;4-8H,2-3H2,1H3;4-8H,2-3H2,1H3;3-7H,2H2,1H3/q4*+1;;;;.

What are the key properties of 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;3,3-dimethyl-1-(4-propoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;bis((4-methylphenyl)-diphenylsulfanium);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate?

1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;3,3-dimethyl-1-(4-propoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;bis((4-methylphenyl)-diphenylsulfanium);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate has a molecular weight of 2244.81 g/mol, XLogP of 24.38, 25 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl 3-hydroxyadamantane-1-carboxylate;3,3-dimethyl-1-(4-propoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;bis((4-methylphenyl)-diphenylsulfanium);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 159386365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).