1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;dibutyl(phenacyl)sulfanium;bis(1-(3,4-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(thiolan-1-ium-1-yl)ethanone;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one

C116H126F54O24S12 — CID 159278620

About 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;dibutyl(phenacyl)sulfanium;bis(1-(3,4-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(thiolan-1-ium-1-yl)ethanone;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one

1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;dibutyl(phenacyl)sulfanium;bis(1-(3,4-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(thiolan-1-ium-1-yl)ethanone;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 159278620) has the molecular formula C116H126F54O24S12 and a molecular weight of 3314.96 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;dibutyl(phenacyl)sulfanium;bis(1-(3,4-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(thiolan-1-ium-1-yl)ethanone;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

• Compound Name: 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;dibutyl(phenacyl)sulfanium;bis(1-(3,4-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(thiolan-1-ium-1-yl)ethanone;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one
• PubChem CID: 159278620
• Molecular Formula: C116H126F54O24S12
• Molecular Weight: 3314.96 g/mol
• Exact Mass: 3312.44
• IUPAC Name: 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;dibutyl(phenacyl)sulfanium;bis(1-(3,4-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(thiolan-1-ium-1-yl)ethanone;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one
• SMILES: CCCC[S+](CCCC)CC(=O)c1ccccc1.Cc1ccc(C(=O)C[S+]2CCCC2)cc1C.Cc1ccc(C(=O)C[S+]2CCCC2)cc1C.O=C(C[S+]1CCCC1)c1ccc(C2CCCCC2)cc1.O=C(C[S+]1CCCC1)c1ccc2c(c1)CCCC2.O=C1c2ccccc2CCC1[S+]1CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C18H25OS.C16H21OS.C16H25OS.C14H17OS.2C14H19OS.6C4HF9O3S/c19-18(14-20-12-4-5-13-20)17-10-8-16(9-11-17)15-6-2-1-3-7-15;17-16(12-18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;15-14-12-6-2-1-5-11(12)7-8-13(14)16-9-3-4-10-16;2*1-11-5-6-13(9-12(11)2)14(15)10-16-7-3-4-8-16;6*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h8-11,15H,1-7,12-14H2;7-8,11H,1-6,9-10,12H2;7-11H,3-6,12-14H2,1-2H3;1-2,5-6,13H,3-4,7-10H2;2*5-6,9H,3-4,7-8,10H2,1-2H3;6*(H,14,15,16)/q6*+1;;;;;;/p-6
• InChIKey: KYPYXDIBEULZMB-UHFFFAOYSA-H
• XLogP: 31.71
• TPSA: 445.62 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 41
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3314.96
LogP ≤ 5	31.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'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'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;dibutyl(phenacyl)sulfanium;bis(1-(3,4-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(thiolan-1-ium-1-yl)ethanone;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one?

The IUPAC name of 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;dibutyl(phenacyl)sulfanium;bis(1-(3,4-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(thiolan-1-ium-1-yl)ethanone;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one (CID 159278620) is 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;dibutyl(phenacyl)sulfanium;bis(1-(3,4-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(thiolan-1-ium-1-yl)ethanone;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one.

What is the SMILES notation for 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;dibutyl(phenacyl)sulfanium;bis(1-(3,4-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(thiolan-1-ium-1-yl)ethanone;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one?

The canonical SMILES for 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;dibutyl(phenacyl)sulfanium;bis(1-(3,4-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(thiolan-1-ium-1-yl)ethanone;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one is CCCC[S+](CCCC)CC(=O)c1ccccc1.Cc1ccc(C(=O)C[S+]2CCCC2)cc1C.Cc1ccc(C(=O)C[S+]2CCCC2)cc1C.O=C(C[S+]1CCCC1)c1ccc(C2CCCCC2)cc1.O=C(C[S+]1CCCC1)c1ccc2c(c1)CCCC2.O=C1c2ccccc2CCC1[S+]1CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;dibutyl(phenacyl)sulfanium;bis(1-(3,4-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(thiolan-1-ium-1-yl)ethanone;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one?

The InChIKey is KYPYXDIBEULZMB-UHFFFAOYSA-H. The full InChI is InChI=1S/C18H25OS.C16H21OS.C16H25OS.C14H17OS.2C14H19OS.6C4HF9O3S/c19-18(14-20-12-4-5-13-20)17-10-8-16(9-11-17)15-6-2-1-3-7-15;17-16(12-18-9-3-4-10-18)15-8-7-13-5-1-2-6-14(13)11-15;1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;15-14-12-6-2-1-5-11(12)7-8-13(14)16-9-3-4-10-16;2*1-11-5-6-13(9-12(11)2)14(15)10-16-7-3-4-8-16;6*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h8-11,15H,1-7,12-14H2;7-8,11H,1-6,9-10,12H2;7-11H,3-6,12-14H2,1-2H3;1-2,5-6,13H,3-4,7-10H2;2*5-6,9H,3-4,7-8,10H2,1-2H3;6*(H,14,15,16)/q6*+1;;;;;;/p-6.

What are the key properties of 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;dibutyl(phenacyl)sulfanium;bis(1-(3,4-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(thiolan-1-ium-1-yl)ethanone;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one?

1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;dibutyl(phenacyl)sulfanium;bis(1-(3,4-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(thiolan-1-ium-1-yl)ethanone;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 3314.96 g/mol, XLogP of 31.71, 41 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;dibutyl(phenacyl)sulfanium;bis(1-(3,4-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone);hexakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);1-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-(thiolan-1-ium-1-yl)ethanone;2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 159278620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).