cyclohexyl-(1-cyclopentyl-2-oxo-2-phenylethyl)-propan-2-ylsulfanium;2-cyclohexyl-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;ethyl-(2-hydroxyethyl)-phenacylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;bis(2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one)

C147H185F2O13S11+9 — CID 157304027

IUPACcyclohexyl-(1-cyclopentyl-2-oxo-2-phenylethyl)-propan-2-ylsulfanium;2-cyclohexyl-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;ethyl-(2-hydroxyethyl)-phenacylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;bis(2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one)
SMILESCC(C)(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCCC1.CC(C)[S+](C1CCCCC1)C(C(=O)c1ccccc1)C1CCCC1.CC[S+](CCO)CC(=O)c1ccccc1.COC(=O)CC[S+](C)CC(=O)c1ccccc1.O=C(C[S+]1CCCC1)c1ccc(O)cc1.O=C(c1ccccc1)C(C1CCCCC1)[S+]1CCCC1.O=C(c1ccccc1)C(F)(F)[S+]1CCCC1.O=C(c1ccccc1)C(c1ccccc1)[S+]1CCCC1
InChIInChI=1S/C22H33OS.2C20H23OS2.C18H25OS.C18H19OS.C13H17O3S.C12H13F2OS.C12H14O2S.C12H17O2S/c1-17(2)24(20-15-7-4-8-16-20)22(19-13-9-10-14-19)21(23)18-11-5-3-6-12-18;2*1-20(2,23-14-6-7-15-23)19(21)16-10-12-18(13-11-16)22-17-8-4-3-5-9-17;2*19-17(15-9-3-1-4-10-15)18(20-13-7-8-14-20)16-11-5-2-6-12-16;1-16-13(15)8-9-17(2)10-12(14)11-6-4-3-5-7-11;13-12(14,16-8-4-5-9-16)11(15)10-6-2-1-3-7-10;13-11-5-3-10(4-6-11)12(14)9-15-7-1-2-8-15;1-2-15(9-8-13)10-12(14)11-6-4-3-5-7-11/h3,5-6,11-12,17,19-20,22H,4,7-10,13-16H2,1-2H3;2*3-5,8-13H,6-7,14-15H2,1-2H3;1,3-4,9-10,16,18H,2,5-8,11-14H2;1-6,9-12,18H,7-8,13-14H2;3-7H,8-10H2,1-2H3;1-3,6-7H,4-5,8-9H2;3-6H,1-2,7-9H2;3-7,13H,2,8-10H2,1H3/q7*+1;;+1/p+1
InChIKeyBCFUHEGLUQIPHS-UHFFFAOYSA-O
MW2550.82 g/mol
LogP32.50
Rot. Bonds42

About cyclohexyl-(1-cyclopentyl-2-oxo-2-phenylethyl)-propan-2-ylsulfanium;2-cyclohexyl-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;ethyl-(2-hydroxyethyl)-phenacylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;bis(2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one)

cyclohexyl-(1-cyclopentyl-2-oxo-2-phenylethyl)-propan-2-ylsulfanium;2-cyclohexyl-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;ethyl-(2-hydroxyethyl)-phenacylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;bis(2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one) (PubChem CID 157304027) has the molecular formula C147H185F2O13S11+9 and a molecular weight of 2550.82 g/mol. Its IUPAC name is cyclohexyl-(1-cyclopentyl-2-oxo-2-phenylethyl)-propan-2-ylsulfanium;2-cyclohexyl-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;ethyl-(2-hydroxyethyl)-phenacylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;bis(2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one).

Molecular Properties

Compound Namecyclohexyl-(1-cyclopentyl-2-oxo-2-phenylethyl)-propan-2-ylsulfanium;2-cyclohexyl-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;ethyl-(2-hydroxyethyl)-phenacylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;bis(2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one)
PubChem CID157304027
Molecular FormulaC147H185F2O13S11+9
Molecular Weight2550.82 g/mol
Exact Mass2548.07
IUPAC Namecyclohexyl-(1-cyclopentyl-2-oxo-2-phenylethyl)-propan-2-ylsulfanium;2-cyclohexyl-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;ethyl-(2-hydroxyethyl)-phenacylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;bis(2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one)
SMILESCC(C)(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCCC1.CC(C)[S+](C1CCCCC1)C(C(=O)c1ccccc1)C1CCCC1.CC[S+](CCO)CC(=O)c1ccccc1.COC(=O)CC[S+](C)CC(=O)c1ccccc1.O=C(C[S+]1CCCC1)c1ccc(O)cc1.O=C(c1ccccc1)C(C1CCCCC1)[S+]1CCCC1.O=C(c1ccccc1)C(F)(F)[S+]1CCCC1.O=C(c1ccccc1)C(c1ccccc1)[S+]1CCCC1
InChIInChI=1S/C22H33OS.2C20H23OS2.C18H25OS.C18H19OS.C13H17O3S.C12H13F2OS.C12H14O2S.C12H17O2S/c1-17(2)24(20-15-7-4-8-16-20)22(19-13-9-10-14-19)21(23)18-11-5-3-6-12-18;2*1-20(2,23-14-6-7-15-23)19(21)16-10-12-18(13-11-16)22-17-8-4-3-5-9-17;2*19-17(15-9-3-1-4-10-15)18(20-13-7-8-14-20)16-11-5-2-6-12-16;1-16-13(15)8-9-17(2)10-12(14)11-6-4-3-5-7-11;13-12(14,16-8-4-5-9-16)11(15)10-6-2-1-3-7-10;13-11-5-3-10(4-6-11)12(14)9-15-7-1-2-8-15;1-2-15(9-8-13)10-12(14)11-6-4-3-5-7-11/h3,5-6,11-12,17,19-20,22H,4,7-10,13-16H2,1-2H3;2*3-5,8-13H,6-7,14-15H2,1-2H3;1,3-4,9-10,16,18H,2,5-8,11-14H2;1-6,9-12,18H,7-8,13-14H2;3-7H,8-10H2,1-2H3;1-3,6-7H,4-5,8-9H2;3-6H,1-2,7-9H2;3-7,13H,2,8-10H2,1H3/q7*+1;;+1/p+1
InChIKeyBCFUHEGLUQIPHS-UHFFFAOYSA-O
XLogP32.50
TPSA220.39 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds42
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002550.82
LogP ≤ 532.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze cyclohexyl-(1-cyclopentyl-2-oxo-2-phenylethyl)-propan-2-ylsulfanium;2-cyclohexyl-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;ethyl-(2-hydroxyethyl)-phenacylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;bis(2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(1-cyclopentyl-2-oxo-2-phenylethyl)-propan-2-ylsulfanium;2-cyclohexyl-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;ethyl-(2-hydroxyethyl)-phenacylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;bis(2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one)?
The IUPAC name of cyclohexyl-(1-cyclopentyl-2-oxo-2-phenylethyl)-propan-2-ylsulfanium;2-cyclohexyl-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;ethyl-(2-hydroxyethyl)-phenacylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;bis(2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one) (CID 157304027) is cyclohexyl-(1-cyclopentyl-2-oxo-2-phenylethyl)-propan-2-ylsulfanium;2-cyclohexyl-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;ethyl-(2-hydroxyethyl)-phenacylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;bis(2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one).
What is the SMILES notation for cyclohexyl-(1-cyclopentyl-2-oxo-2-phenylethyl)-propan-2-ylsulfanium;2-cyclohexyl-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;ethyl-(2-hydroxyethyl)-phenacylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;bis(2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one)?
The canonical SMILES for cyclohexyl-(1-cyclopentyl-2-oxo-2-phenylethyl)-propan-2-ylsulfanium;2-cyclohexyl-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;ethyl-(2-hydroxyethyl)-phenacylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;bis(2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one) is CC(C)(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCCC1.CC(C)[S+](C1CCCCC1)C(C(=O)c1ccccc1)C1CCCC1.CC[S+](CCO)CC(=O)c1ccccc1.COC(=O)CC[S+](C)CC(=O)c1ccccc1.O=C(C[S+]1CCCC1)c1ccc(O)cc1.O=C(c1ccccc1)C(C1CCCCC1)[S+]1CCCC1.O=C(c1ccccc1)C(F)(F)[S+]1CCCC1.O=C(c1ccccc1)C(c1ccccc1)[S+]1CCCC1.
What is the InChIKey of cyclohexyl-(1-cyclopentyl-2-oxo-2-phenylethyl)-propan-2-ylsulfanium;2-cyclohexyl-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;ethyl-(2-hydroxyethyl)-phenacylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;bis(2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one)?
The InChIKey is BCFUHEGLUQIPHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H33OS.2C20H23OS2.C18H25OS.C18H19OS.C13H17O3S.C12H13F2OS.C12H14O2S.C12H17O2S/c1-17(2)24(20-15-7-4-8-16-20)22(19-13-9-10-14-19)21(23)18-11-5-3-6-12-18;2*1-20(2,23-14-6-7-15-23)19(21)16-10-12-18(13-11-16)22-17-8-4-3-5-9-17;2*19-17(15-9-3-1-4-10-15)18(20-13-7-8-14-20)16-11-5-2-6-12-16;1-16-13(15)8-9-17(2)10-12(14)11-6-4-3-5-7-11;13-12(14,16-8-4-5-9-16)11(15)10-6-2-1-3-7-10;13-11-5-3-10(4-6-11)12(14)9-15-7-1-2-8-15;1-2-15(9-8-13)10-12(14)11-6-4-3-5-7-11/h3,5-6,11-12,17,19-20,22H,4,7-10,13-16H2,1-2H3;2*3-5,8-13H,6-7,14-15H2,1-2H3;1,3-4,9-10,16,18H,2,5-8,11-14H2;1-6,9-12,18H,7-8,13-14H2;3-7H,8-10H2,1-2H3;1-3,6-7H,4-5,8-9H2;3-6H,1-2,7-9H2;3-7,13H,2,8-10H2,1H3/q7*+1;;+1/p+1.
What are the key properties of cyclohexyl-(1-cyclopentyl-2-oxo-2-phenylethyl)-propan-2-ylsulfanium;2-cyclohexyl-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;ethyl-(2-hydroxyethyl)-phenacylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;bis(2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one)?
cyclohexyl-(1-cyclopentyl-2-oxo-2-phenylethyl)-propan-2-ylsulfanium;2-cyclohexyl-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;ethyl-(2-hydroxyethyl)-phenacylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;bis(2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one) has a molecular weight of 2550.82 g/mol, XLogP of 32.50, 42 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(1-cyclopentyl-2-oxo-2-phenylethyl)-propan-2-ylsulfanium;2-cyclohexyl-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;2,2-difluoro-1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;1,2-diphenyl-2-(thiolan-1-ium-1-yl)ethanone;ethyl-(2-hydroxyethyl)-phenacylsulfanium;1-(4-hydroxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;(3-methoxy-3-oxopropyl)-methyl-phenacylsulfanium;bis(2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one) is sourced from PubChem (CID 157304027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).