1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;dibutyl(phenacyl)sulfanium;didodecyl(phenacyl)sulfanium;1-(4-methoxyphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(1-methylindol-3-yl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-methyl-3-(thiolan-1-ium-1-yl)indole;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

C161H213N2O7S9+9 — CID 158354680

IUPAC1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;dibutyl(phenacyl)sulfanium;didodecyl(phenacyl)sulfanium;1-(4-methoxyphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(1-methylindol-3-yl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-methyl-3-(thiolan-1-ium-1-yl)indole;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCCCCCCCCCCC[S+](CCCCCCCCCCCC)CC(=O)c1ccccc1.CCCC[S+](CCCC)CC(=O)c1ccccc1.COc1ccc(C(=O)C(C)(C)[S+]2CCCC2)cc1.Cn1cc([S+](c2ccccc2)c2ccccc2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.O=C(C[S+]1CCCC1)c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C32H57OS.C21H18NS.C20H29OS.C18H13S.C16H25OS.C15H21O2S.C14H19OS.C13H16NS.C12H15OS/c1-3-5-7-9-11-13-15-17-19-24-28-34(30-32(33)31-26-22-21-23-27-31)29-25-20-18-16-14-12-10-8-6-4-2;1-22-16-21(19-14-8-9-15-20(19)22)23(17-10-4-2-5-11-17)18-12-6-3-7-13-18;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;1-15(2,18-10-4-5-11-18)14(16)12-6-8-13(17-3)9-7-12;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h21-23,26-27H,3-20,24-25,28-30H2,1-2H3;2-16H,1H3;10-13,16H,3-9,14-15H2,1-2H3;1-13H;7-11H,3-6,12-14H2,1-2H3;6-9H,4-5,10-11H2,1-3H3;3-5,8-9H,6-7,10-11H2,1-2H3;2-3,6-7,10H,4-5,8-9H2,1H3;1-3,6-7H,4-5,8-10H2/q9*+1
InChIKeyGSSUSVFALJBTHE-UHFFFAOYSA-N
MW2577.08 g/mol
LogP41.89
Rot. Bonds53

About 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;dibutyl(phenacyl)sulfanium;didodecyl(phenacyl)sulfanium;1-(4-methoxyphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(1-methylindol-3-yl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-methyl-3-(thiolan-1-ium-1-yl)indole;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;dibutyl(phenacyl)sulfanium;didodecyl(phenacyl)sulfanium;1-(4-methoxyphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(1-methylindol-3-yl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-methyl-3-(thiolan-1-ium-1-yl)indole;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 158354680) has the molecular formula C161H213N2O7S9+9 and a molecular weight of 2577.08 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;dibutyl(phenacyl)sulfanium;didodecyl(phenacyl)sulfanium;1-(4-methoxyphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(1-methylindol-3-yl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-methyl-3-(thiolan-1-ium-1-yl)indole;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;dibutyl(phenacyl)sulfanium;didodecyl(phenacyl)sulfanium;1-(4-methoxyphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(1-methylindol-3-yl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-methyl-3-(thiolan-1-ium-1-yl)indole;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID158354680
Molecular FormulaC161H213N2O7S9+9
Molecular Weight2577.08 g/mol
Exact Mass2574.38
IUPAC Name1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;dibutyl(phenacyl)sulfanium;didodecyl(phenacyl)sulfanium;1-(4-methoxyphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(1-methylindol-3-yl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-methyl-3-(thiolan-1-ium-1-yl)indole;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCCCCCCCCCCC[S+](CCCCCCCCCCCC)CC(=O)c1ccccc1.CCCC[S+](CCCC)CC(=O)c1ccccc1.COc1ccc(C(=O)C(C)(C)[S+]2CCCC2)cc1.Cn1cc([S+](c2ccccc2)c2ccccc2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.O=C(C[S+]1CCCC1)c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C32H57OS.C21H18NS.C20H29OS.C18H13S.C16H25OS.C15H21O2S.C14H19OS.C13H16NS.C12H15OS/c1-3-5-7-9-11-13-15-17-19-24-28-34(30-32(33)31-26-22-21-23-27-31)29-25-20-18-16-14-12-10-8-6-4-2;1-22-16-21(19-14-8-9-15-20(19)22)23(17-10-4-2-5-11-17)18-12-6-3-7-13-18;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;1-15(2,18-10-4-5-11-18)14(16)12-6-8-13(17-3)9-7-12;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h21-23,26-27H,3-20,24-25,28-30H2,1-2H3;2-16H,1H3;10-13,16H,3-9,14-15H2,1-2H3;1-13H;7-11H,3-6,12-14H2,1-2H3;6-9H,4-5,10-11H2,1-3H3;3-5,8-9H,6-7,10-11H2,1-2H3;2-3,6-7,10H,4-5,8-9H2,1H3;1-3,6-7H,4-5,8-10H2/q9*+1
InChIKeyGSSUSVFALJBTHE-UHFFFAOYSA-N
XLogP41.89
TPSA121.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds53
Heavy Atoms179
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002577.08
LogP ≤ 541.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;dibutyl(phenacyl)sulfanium;didodecyl(phenacyl)sulfanium;1-(4-methoxyphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(1-methylindol-3-yl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-methyl-3-(thiolan-1-ium-1-yl)indole;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;dibutyl(phenacyl)sulfanium;didodecyl(phenacyl)sulfanium;1-(4-methoxyphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(1-methylindol-3-yl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-methyl-3-(thiolan-1-ium-1-yl)indole;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;dibutyl(phenacyl)sulfanium;didodecyl(phenacyl)sulfanium;1-(4-methoxyphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(1-methylindol-3-yl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-methyl-3-(thiolan-1-ium-1-yl)indole;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (CID 158354680) is 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;dibutyl(phenacyl)sulfanium;didodecyl(phenacyl)sulfanium;1-(4-methoxyphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(1-methylindol-3-yl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-methyl-3-(thiolan-1-ium-1-yl)indole;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;dibutyl(phenacyl)sulfanium;didodecyl(phenacyl)sulfanium;1-(4-methoxyphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(1-methylindol-3-yl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-methyl-3-(thiolan-1-ium-1-yl)indole;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;dibutyl(phenacyl)sulfanium;didodecyl(phenacyl)sulfanium;1-(4-methoxyphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(1-methylindol-3-yl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-methyl-3-(thiolan-1-ium-1-yl)indole;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCCCCCCCCCCC[S+](CCCCCCCCCCCC)CC(=O)c1ccccc1.CCCC[S+](CCCC)CC(=O)c1ccccc1.COc1ccc(C(=O)C(C)(C)[S+]2CCCC2)cc1.Cn1cc([S+](c2ccccc2)c2ccccc2)c2ccccc21.Cn1cc([S+]2CCCC2)c2ccccc21.O=C(C[S+]1CCCC1)c1ccccc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;dibutyl(phenacyl)sulfanium;didodecyl(phenacyl)sulfanium;1-(4-methoxyphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(1-methylindol-3-yl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-methyl-3-(thiolan-1-ium-1-yl)indole;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is GSSUSVFALJBTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57OS.C21H18NS.C20H29OS.C18H13S.C16H25OS.C15H21O2S.C14H19OS.C13H16NS.C12H15OS/c1-3-5-7-9-11-13-15-17-19-24-28-34(30-32(33)31-26-22-21-23-27-31)29-25-20-18-16-14-12-10-8-6-4-2;1-22-16-21(19-14-8-9-15-20(19)22)23(17-10-4-2-5-11-17)18-12-6-3-7-13-18;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;1-15(2,18-10-4-5-11-18)14(16)12-6-8-13(17-3)9-7-12;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h21-23,26-27H,3-20,24-25,28-30H2,1-2H3;2-16H,1H3;10-13,16H,3-9,14-15H2,1-2H3;1-13H;7-11H,3-6,12-14H2,1-2H3;6-9H,4-5,10-11H2,1-3H3;3-5,8-9H,6-7,10-11H2,1-2H3;2-3,6-7,10H,4-5,8-9H2,1H3;1-3,6-7H,4-5,8-10H2/q9*+1.
What are the key properties of 1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;dibutyl(phenacyl)sulfanium;didodecyl(phenacyl)sulfanium;1-(4-methoxyphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(1-methylindol-3-yl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-methyl-3-(thiolan-1-ium-1-yl)indole;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;dibutyl(phenacyl)sulfanium;didodecyl(phenacyl)sulfanium;1-(4-methoxyphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(1-methylindol-3-yl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-methyl-3-(thiolan-1-ium-1-yl)indole;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 2577.08 g/mol, XLogP of 41.89, 53 rotatable bonds, 0 hydrogen bond donors, and 9 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;dibutyl(phenacyl)sulfanium;didodecyl(phenacyl)sulfanium;1-(4-methoxyphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;(1-methylindol-3-yl)-diphenylsulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-methyl-3-(thiolan-1-ium-1-yl)indole;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 158354680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).