2-tert-butyl-3-butyl-1-(4-methylphenyl)heptan-1-one;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);2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one

C161H205F2O14S11+9 — CID 158444228

IUPAC2-tert-butyl-3-butyl-1-(4-methylphenyl)heptan-1-one;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);2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCCC1.CCCCC(CCCC)C(C(=O)c1ccc(C)cc1)C(C)(C)C.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.O=C1c2ccccc2CCC1[S+]1CCCC1
InChIInChI=1S/C22H36O.2C20H23OS2.C18H25OS.C18H19OS.C14H17OS.C13H17O3S.C12H13F2OS.C12H14O2S.C12H17O2S/c1-7-9-11-18(12-10-8-2)20(22(4,5)6)21(23)19-15-13-17(3)14-16-19;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;15-14-12-6-2-1-5-11(12)7-8-13(14)16-9-3-4-10-16;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/h13-16,18,20H,7-12H2,1-6H3;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;1-2,5-6,13H,3-4,7-10H2;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/q;7*+1;;+1/p+1
InChIKeyHDEOKOHLHIBHNT-UHFFFAOYSA-O
MW2755.13 g/mol
LogP36.15
Rot. Bonds46

About 2-tert-butyl-3-butyl-1-(4-methylphenyl)heptan-1-one;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);2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one

2-tert-butyl-3-butyl-1-(4-methylphenyl)heptan-1-one;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);2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 158444228) has the molecular formula C161H205F2O14S11+9 and a molecular weight of 2755.13 g/mol. Its IUPAC name is 2-tert-butyl-3-butyl-1-(4-methylphenyl)heptan-1-one;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);2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-tert-butyl-3-butyl-1-(4-methylphenyl)heptan-1-one;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);2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID158444228
Molecular FormulaC161H205F2O14S11+9
Molecular Weight2755.13 g/mol
Exact Mass2752.22
IUPAC Name2-tert-butyl-3-butyl-1-(4-methylphenyl)heptan-1-one;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);2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCC(C)(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCCC1.CCCCC(CCCC)C(C(=O)c1ccc(C)cc1)C(C)(C)C.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.O=C1c2ccccc2CCC1[S+]1CCCC1
InChIInChI=1S/C22H36O.2C20H23OS2.C18H25OS.C18H19OS.C14H17OS.C13H17O3S.C12H13F2OS.C12H14O2S.C12H17O2S/c1-7-9-11-18(12-10-8-2)20(22(4,5)6)21(23)19-15-13-17(3)14-16-19;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;15-14-12-6-2-1-5-11(12)7-8-13(14)16-9-3-4-10-16;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/h13-16,18,20H,7-12H2,1-6H3;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;1-2,5-6,13H,3-4,7-10H2;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/q;7*+1;;+1/p+1
InChIKeyHDEOKOHLHIBHNT-UHFFFAOYSA-O
XLogP36.15
TPSA237.46 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds46
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002755.13
LogP ≤ 536.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-3-butyl-1-(4-methylphenyl)heptan-1-one;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);2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-butyl-1-(4-methylphenyl)heptan-1-one;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);2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-tert-butyl-3-butyl-1-(4-methylphenyl)heptan-1-one;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);2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one (CID 158444228) is 2-tert-butyl-3-butyl-1-(4-methylphenyl)heptan-1-one;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);2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-tert-butyl-3-butyl-1-(4-methylphenyl)heptan-1-one;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);2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-tert-butyl-3-butyl-1-(4-methylphenyl)heptan-1-one;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);2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one is CC(C)(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCCC1.CCCCC(CCCC)C(C(=O)c1ccc(C)cc1)C(C)(C)C.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.O=C1c2ccccc2CCC1[S+]1CCCC1.
What is the InChIKey of 2-tert-butyl-3-butyl-1-(4-methylphenyl)heptan-1-one;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);2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is HDEOKOHLHIBHNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H36O.2C20H23OS2.C18H25OS.C18H19OS.C14H17OS.C13H17O3S.C12H13F2OS.C12H14O2S.C12H17O2S/c1-7-9-11-18(12-10-8-2)20(22(4,5)6)21(23)19-15-13-17(3)14-16-19;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;15-14-12-6-2-1-5-11(12)7-8-13(14)16-9-3-4-10-16;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/h13-16,18,20H,7-12H2,1-6H3;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;1-2,5-6,13H,3-4,7-10H2;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/q;7*+1;;+1/p+1.
What are the key properties of 2-tert-butyl-3-butyl-1-(4-methylphenyl)heptan-1-one;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);2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one?
2-tert-butyl-3-butyl-1-(4-methylphenyl)heptan-1-one;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);2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 2755.13 g/mol, XLogP of 36.15, 46 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-butyl-1-(4-methylphenyl)heptan-1-one;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);2-(thiolan-1-ium-1-yl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 158444228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).