1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;bis(triphenylsulfanium)

C120H138F13N2O13S7+3 — CID 159931900

About 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;bis(triphenylsulfanium)

1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;bis(triphenylsulfanium) (PubChem CID 159931900) has the molecular formula C120H138F13N2O13S7+3 and a molecular weight of 2287.87 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;bis(triphenylsulfanium)
• PubChem CID: 159931900
• Molecular Formula: C120H138F13N2O13S7+3
• Molecular Weight: 2287.87 g/mol
• Exact Mass: 2285.80
• IUPAC Name: 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;bis(triphenylsulfanium)
• SMILES: CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.O=S1(=O)CCCS(=O)(=O)[N-]1.OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H29OS.C20H19OS.2C18H15S.C15H19F5O2.C13H19F6NO2S.C13H16F2O3.C3H6NO4S2/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;21-16-15-17-11-13-20(14-12-17)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;5-9(6)2-1-3-10(7,8)4-9/h10-13,16H,3-9,14-15H2,1-2H3;1-14,21H,15-16H2;2*1-15H;8-11H,2-7H2,1H3;9-10H,2-8H2,1H3;7-9H,2-6H2,1H3;1-3H2/q4*+1;;;;-1
• InChIKey: NZTCKVICVQILJD-UHFFFAOYSA-N
• XLogP: 28.79
• TPSA: 226.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2287.87
LogP ≤ 5	28.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;bis(triphenylsulfanium)?

The IUPAC name of 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;bis(triphenylsulfanium) (CID 159931900) is 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;bis(triphenylsulfanium).

What is the SMILES notation for 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;bis(triphenylsulfanium)?

The canonical SMILES for 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;bis(triphenylsulfanium) is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.O=S1(=O)CCCS(=O)(=O)[N-]1.OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;bis(triphenylsulfanium)?

The InChIKey is NZTCKVICVQILJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29OS.C20H19OS.2C18H15S.C15H19F5O2.C13H19F6NO2S.C13H16F2O3.C3H6NO4S2/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;21-16-15-17-11-13-20(14-12-17)22(18-7-3-1-4-8-18)19-9-5-2-6-10-19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;5-9(6)2-1-3-10(7,8)4-9/h10-13,16H,3-9,14-15H2,1-2H3;1-14,21H,15-16H2;2*1-15H;8-11H,2-7H2,1H3;9-10H,2-8H2,1H3;7-9H,2-6H2,1H3;1-3H2/q4*+1;;;;-1.

What are the key properties of 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;bis(triphenylsulfanium)?

1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;bis(triphenylsulfanium) has a molecular weight of 2287.87 g/mol, XLogP of 28.79, 24 rotatable bonds, 1 hydrogen bond donors, and 13 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-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;[4-(2-hydroxyethyl)phenyl]-diphenylsulfanium;1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;bis(triphenylsulfanium) is sourced from PubChem (CID 159931900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).