1-(1-adamantyl)-4,4-difluoropentan-3-one;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;pentane;triphenylsulfanium

C120H151F10NO8S5+4 — CID 158795116

About 1-(1-adamantyl)-4,4-difluoropentan-3-one;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;pentane;triphenylsulfanium

1-(1-adamantyl)-4,4-difluoropentan-3-one;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;pentane;triphenylsulfanium (PubChem CID 158795116) has the molecular formula C120H151F10NO8S5+4 and a molecular weight of 2085.84 g/mol. Its IUPAC name is 1-(1-adamantyl)-4,4-difluoropentan-3-one;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;pentane;triphenylsulfanium.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-4,4-difluoropentan-3-one;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;pentane;triphenylsulfanium
• PubChem CID: 158795116
• Molecular Formula: C120H151F10NO8S5+4
• Molecular Weight: 2085.84 g/mol
• Exact Mass: 2083.99
• IUPAC Name: 1-(1-adamantyl)-4,4-difluoropentan-3-one;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;pentane;triphenylsulfanium
• SMILES: CC(C)(C)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.CC(F)(F)C(=O)CCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CCCCC.COc1ccc([S+]2CCCC2)c2ccccc12.O=C(C[S+]1CCCC1)c1ccc(OC2CCCCC2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C22H21S.C18H25O2S.C18H15S.C15H22F2O.C15H17OS.C14H20F2O2.C13H19F6NO2S.C5H12/c1-22(2,3)16-12-14-17(15-13-16)23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23;19-18(14-21-12-4-5-13-21)15-8-10-17(11-9-15)20-16-6-2-1-3-7-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(16,17)13(18)2-3-15-7-10-4-11(8-15)6-12(5-10)9-15;1-16-14-8-9-15(17-10-4-5-11-17)13-7-3-2-6-12(13)14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)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;1-3-5-4-2/h4-15H,1-3H3;8-11,16H,1-7,12-14H2;1-15H;10-12H,2-9H2,1H3;2-3,6-9H,4-5,10-11H2,1H3;9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;3-5H2,1-2H3/q3*+1;;+1
• InChIKey: ISTQMCYZLWUMMV-UHFFFAOYSA-N
• XLogP: 32.94
• TPSA: 116.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2085.84
LogP ≤ 5	32.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(1-adamantyl)-4,4-difluoropentan-3-one;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;pentane;triphenylsulfanium?

The IUPAC name of 1-(1-adamantyl)-4,4-difluoropentan-3-one;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;pentane;triphenylsulfanium (CID 158795116) is 1-(1-adamantyl)-4,4-difluoropentan-3-one;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;pentane;triphenylsulfanium.

What is the SMILES notation for 1-(1-adamantyl)-4,4-difluoropentan-3-one;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;pentane;triphenylsulfanium?

The canonical SMILES for 1-(1-adamantyl)-4,4-difluoropentan-3-one;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;pentane;triphenylsulfanium is CC(C)(C)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.CC(F)(F)C(=O)CCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CCCCC.COc1ccc([S+]2CCCC2)c2ccccc12.O=C(C[S+]1CCCC1)c1ccc(OC2CCCCC2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-(1-adamantyl)-4,4-difluoropentan-3-one;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;pentane;triphenylsulfanium?

The InChIKey is ISTQMCYZLWUMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21S.C18H25O2S.C18H15S.C15H22F2O.C15H17OS.C14H20F2O2.C13H19F6NO2S.C5H12/c1-22(2,3)16-12-14-17(15-13-16)23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23;19-18(14-21-12-4-5-13-21)15-8-10-17(11-9-15)20-16-6-2-1-3-7-16;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(16,17)13(18)2-3-15-7-10-4-11(8-15)6-12(5-10)9-15;1-16-14-8-9-15(17-10-4-5-11-17)13-7-3-2-6-12(13)14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)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;1-3-5-4-2/h4-15H,1-3H3;8-11,16H,1-7,12-14H2;1-15H;10-12H,2-9H2,1H3;2-3,6-9H,4-5,10-11H2,1H3;9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;3-5H2,1-2H3/q3*+1;;+1;;;.

What are the key properties of 1-(1-adamantyl)-4,4-difluoropentan-3-one;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;pentane;triphenylsulfanium?

1-(1-adamantyl)-4,4-difluoropentan-3-one;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;pentane;triphenylsulfanium has a molecular weight of 2085.84 g/mol, XLogP of 32.94, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-4,4-difluoropentan-3-one;5-(4-tert-butylphenyl)dibenzothiophen-5-ium;1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;pentane;triphenylsulfanium is sourced from PubChem (CID 158795116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).