(4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[4-(2-methylbutan-2-yl)phenyl]iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one

C139H173I2O5S7+9 — CID 157289901

IUPAC(4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[4-(2-methylbutan-2-yl)phenyl]iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one
SMILESCC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([IH+])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(=O)C[S+]1CCCC1.CCC(C)(C)c1ccc([IH+])cc1.CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1C=CCCC1[S+]1CCCC1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C24H25S.2C22H23OS.C22H23S.C11H16I.C10H14I.C10H15OS.C10H19OS.C8H15OS/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-11(2,3)9-5-7-10(12)8-6-9;1-10(2,3)8-4-6-9(11)7-5-8;11-9-5-1-2-6-10(9)12-7-3-4-8-12;1-10(2,3)9(11)8-12-6-4-5-7-12;1-2-8(9)7-10-5-3-4-6-10/h2-3,6-9,12-20H,1,4-5,10-11H2;4-17H,1-3H3;4-17H,2-3,18H2,1H3;4-17H,1-3H3;5-8,12H,4H2,1-3H3;4-7,11H,1-3H3;1,5,10H,2-4,6-8H2;4-8H2,1-3H3;2-7H2,1H3/q9*+1
InChIKeyBARGJCUASJTINK-UHFFFAOYSA-N
MW2402.18 g/mol
LogP29.18
Rot. Bonds26

About (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[4-(2-methylbutan-2-yl)phenyl]iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one

(4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[4-(2-methylbutan-2-yl)phenyl]iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one (PubChem CID 157289901) has the molecular formula C139H173I2O5S7+9 and a molecular weight of 2402.18 g/mol. Its IUPAC name is (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[4-(2-methylbutan-2-yl)phenyl]iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[4-(2-methylbutan-2-yl)phenyl]iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one
PubChem CID157289901
Molecular FormulaC139H173I2O5S7+9
Molecular Weight2402.18 g/mol
Exact Mass2399.94
IUPAC Name(4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[4-(2-methylbutan-2-yl)phenyl]iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one
SMILESCC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([IH+])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(=O)C[S+]1CCCC1.CCC(C)(C)c1ccc([IH+])cc1.CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1C=CCCC1[S+]1CCCC1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C24H25S.2C22H23OS.C22H23S.C11H16I.C10H14I.C10H15OS.C10H19OS.C8H15OS/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-11(2,3)9-5-7-10(12)8-6-9;1-10(2,3)8-4-6-9(11)7-5-8;11-9-5-1-2-6-10(9)12-7-3-4-8-12;1-10(2,3)9(11)8-12-6-4-5-7-12;1-2-8(9)7-10-5-3-4-6-10/h2-3,6-9,12-20H,1,4-5,10-11H2;4-17H,1-3H3;4-17H,2-3,18H2,1H3;4-17H,1-3H3;5-8,12H,4H2,1-3H3;4-7,11H,1-3H3;1,5,10H,2-4,6-8H2;4-8H2,1-3H3;2-7H2,1H3/q9*+1
InChIKeyBARGJCUASJTINK-UHFFFAOYSA-N
XLogP29.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms153
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002402.18
LogP ≤ 529.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[4-(2-methylbutan-2-yl)phenyl]iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one with MolForge

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Related Compounds

bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 159162690
hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium
CID 162250534
(4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)iodanium);ethane;1-(methoxyperoxysulfanylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 160589401
1-cyclohexyl-4-heptoxybenzene
CID 56628106
N-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid
CID 2948780
4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid
CID 56638920
bis(4-hydroxyphenyl)-[4-(2-methylbutan-2-yl)phenyl]sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;diphenyl-(2,4,6-trimethylphenyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;bis(2,3,4,5,6-pentafluorobenzenesulfonate);2,3,4,5,6-pentafluorobenzenesulfonic acid;1,2,3,4,5-pentafluoro-6-methylbenzene;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;2,3,5,6-tetrafluoro-4-methylbenzenesulfonate
CID 157493759
1-cyclohexyl-4-(2-phenoxyethoxy)benzene
CID 14047825
(4-tert-butylphenyl)-bis(4-chlorophenyl)sulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;[2-(4-cyclohexylphenyl)-2-oxoethyl]-diphenylsulfanium;dibutyl(phenacyl)sulfanium;heptakis(1-(1,1-difluoroethylsulfonyl)piperidine);methane;(4-methylphenyl)-diphenylsulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;triphenylsulfanium
CID 157156265
4-[2-(4-cyclohexylphenoxy)ethoxy]benzoic acid
CID 22682606
2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate
CID 157196720
bis(4-hydroxyphenyl)-phenylsulfanium;(4-cyclopentyloxyphenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 158702887

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[4-(2-methylbutan-2-yl)phenyl]iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one?
The IUPAC name of (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[4-(2-methylbutan-2-yl)phenyl]iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one (CID 157289901) is (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[4-(2-methylbutan-2-yl)phenyl]iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one.
What is the SMILES notation for (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[4-(2-methylbutan-2-yl)phenyl]iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one?
The canonical SMILES for (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[4-(2-methylbutan-2-yl)phenyl]iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one is CC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([IH+])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(=O)C[S+]1CCCC1.CCC(C)(C)c1ccc([IH+])cc1.CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1C=CCCC1[S+]1CCCC1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[4-(2-methylbutan-2-yl)phenyl]iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one?
The InChIKey is BARGJCUASJTINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25S.2C22H23OS.C22H23S.C11H16I.C10H14I.C10H15OS.C10H19OS.C8H15OS/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-11(2,3)9-5-7-10(12)8-6-9;1-10(2,3)8-4-6-9(11)7-5-8;11-9-5-1-2-6-10(9)12-7-3-4-8-12;1-10(2,3)9(11)8-12-6-4-5-7-12;1-2-8(9)7-10-5-3-4-6-10/h2-3,6-9,12-20H,1,4-5,10-11H2;4-17H,1-3H3;4-17H,2-3,18H2,1H3;4-17H,1-3H3;5-8,12H,4H2,1-3H3;4-7,11H,1-3H3;1,5,10H,2-4,6-8H2;4-8H2,1-3H3;2-7H2,1H3/q9*+1.
What are the key properties of (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[4-(2-methylbutan-2-yl)phenyl]iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one?
(4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[4-(2-methylbutan-2-yl)phenyl]iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one has a molecular weight of 2402.18 g/mol, XLogP of 29.18, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(4-tert-butylphenyl)iodanium;(4-cyclohexylphenyl)-diphenylsulfanium;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[4-(2-methylbutan-2-yl)phenyl]iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1-(thiolan-1-ium-1-yl)butan-2-one;6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 157289901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).