bis(1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one);5,5-difluoro-2,2-dimethylheptane;bis(2-fluoropropyl adamantane-1-carboxylate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1-methyladamantane

C126H182F4O10S4+4 — CID 158574087

IUPACbis(1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one);5,5-difluoro-2,2-dimethylheptane;bis(2-fluoropropyl adamantane-1-carboxylate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1-methyladamantane
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCCC1.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCCC1.CC(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CCC(F)(F)CCC(C)(C)C.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C21H31OS.C19H17OS.C17H25O3S.2C14H21FO2.C11H18.C9H18F2/c2*1-21(2,23-15-7-4-8-16-23)20(22)19-13-11-18(12-14-19)17-9-5-3-6-10-17;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;2*1-9(15)8-17-13(16)14-5-10-2-11(6-14)4-12(3-10)7-14;1-11-5-8-2-9(6-11)4-10(3-8)7-11;1-5-9(10,11)7-6-8(2,3)4/h2*11-14,17H,3-10,15-16H2,1-2H3;2-15H,1H3;5-8,16H,9-12H2,1-4H3;2*9-12H,2-8H2,1H3;8-10H,2-7H2,1H3;5-7H2,1-4H3/q4*+1;;;;
InChIKeyHSLFDLXGOJEPFY-UHFFFAOYSA-N
MW2061.09 g/mol
LogP32.02
Rot. Bonds25

About bis(1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one);5,5-difluoro-2,2-dimethylheptane;bis(2-fluoropropyl adamantane-1-carboxylate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1-methyladamantane

bis(1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one);5,5-difluoro-2,2-dimethylheptane;bis(2-fluoropropyl adamantane-1-carboxylate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1-methyladamantane (PubChem CID 158574087) has the molecular formula C126H182F4O10S4+4 and a molecular weight of 2061.09 g/mol. Its IUPAC name is bis(1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one);5,5-difluoro-2,2-dimethylheptane;bis(2-fluoropropyl adamantane-1-carboxylate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1-methyladamantane.

Molecular Properties

Compound Namebis(1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one);5,5-difluoro-2,2-dimethylheptane;bis(2-fluoropropyl adamantane-1-carboxylate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1-methyladamantane
PubChem CID158574087
Molecular FormulaC126H182F4O10S4+4
Molecular Weight2061.09 g/mol
Exact Mass2059.25
IUPAC Namebis(1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one);5,5-difluoro-2,2-dimethylheptane;bis(2-fluoropropyl adamantane-1-carboxylate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1-methyladamantane
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCCC1.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCCC1.CC(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CCC(F)(F)CCC(C)(C)C.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C21H31OS.C19H17OS.C17H25O3S.2C14H21FO2.C11H18.C9H18F2/c2*1-21(2,23-15-7-4-8-16-23)20(22)19-13-11-18(12-14-19)17-9-5-3-6-10-17;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;2*1-9(15)8-17-13(16)14-5-10-2-11(6-14)4-12(3-10)7-14;1-11-5-8-2-9(6-11)4-10(3-8)7-11;1-5-9(10,11)7-6-8(2,3)4/h2*11-14,17H,3-10,15-16H2,1-2H3;2-15H,1H3;5-8,16H,9-12H2,1-4H3;2*9-12H,2-8H2,1H3;8-10H,2-7H2,1H3;5-7H2,1-4H3/q4*+1;;;;
InChIKeyHSLFDLXGOJEPFY-UHFFFAOYSA-N
XLogP32.02
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002061.09
LogP ≤ 532.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one);5,5-difluoro-2,2-dimethylheptane;bis(2-fluoropropyl adamantane-1-carboxylate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1-methyladamantane with MolForge

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Related Compounds

[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-methyl-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58693258
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 59165225
(4-Methylphenyl)-[4-[4-[1,1,1-trifluoro-2-[4-[4-[4-[4-[1,1,1-trifluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanone
CID 88564613
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 91161784
[4-[4-[2-[4-[4-[4-[4-[2-[4-[4-(2,5-Dimethylbenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone
CID 118474105
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 123823724
1,1-Difluoro-2-[3-[4-(4-methoxyphenyl)-2,2-dimethyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxobutyl]adamantane-1-carbonyl]oxyethanesulfonic acid
CID 147877283
4-[2-(Adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate
CID 157102748
Tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);1-adamantylmethylsulfamoyl(difluoro)methanesulfonate;bis(1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;triphenylsulfanium
CID 157176441
but-1-ene;1-but-3-enoxyheptane;1-(6-but-3-enoxyhexoxy)-4-methylcyclohexane;1-but-3-enoxy-4-methylbenzene;1-but-3-enoxy-4-methylcyclohexane;4-but-3-enyl-1-(3-ethylperoxypropyl)-1-fluorocyclohexane;1-but-3-enyl-4-methylbenzene;1-but-3-enyl-4-methylcyclohexane;1-(but-3-enylperoxymethyl)-4-propylbenzene;1-(but-3-enylperoxymethyl)-4-propylcyclohexane;1-butoxy-4-[(2Z)-hepta-2,6-dienyl]benzene;1-butoxy-4-methylidenecyclohexane;1-butoxy-4-pent-4-enylcyclohexane;butyl 4-but-3-enoxy-2-methylbenzoate;1-butyl-4-prop-2-enylcyclohexane;1,1-difluoro-2-methyl-5-oct-7-enylcyclohexane;ethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate;1-ethyl-4-hept-6-enylsulfanylbenzene;(2-fluoro-4-methylphenyl) icos-19-enoate;hex-1-ene;4-methoxybut-1-ene;1-methyl-4-methylidenecyclohexane;(4-methylphenyl) hept-6-enoate;1-methyl-4-(6-prop-2-enoxyhexoxy)benzene;methyl 4-prop-2-enylbenzoate;pent-1-ene
CID 157200809
[4-[4-[2-[4-[4-(4-Benzylbenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;[4-[4-[2-[4-[4-(4-benzylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone;1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid
CID 157237745
[4-(4-Butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1,4-xylene
CID 157253572

Frequently Asked Questions

What is the IUPAC name of bis(1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one);5,5-difluoro-2,2-dimethylheptane;bis(2-fluoropropyl adamantane-1-carboxylate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1-methyladamantane?
The IUPAC name of bis(1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one);5,5-difluoro-2,2-dimethylheptane;bis(2-fluoropropyl adamantane-1-carboxylate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1-methyladamantane (CID 158574087) is bis(1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one);5,5-difluoro-2,2-dimethylheptane;bis(2-fluoropropyl adamantane-1-carboxylate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1-methyladamantane.
What is the SMILES notation for bis(1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one);5,5-difluoro-2,2-dimethylheptane;bis(2-fluoropropyl adamantane-1-carboxylate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1-methyladamantane?
The canonical SMILES for bis(1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one);5,5-difluoro-2,2-dimethylheptane;bis(2-fluoropropyl adamantane-1-carboxylate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1-methyladamantane is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCCC1.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCCC1.CC(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC12CC3CC(CC(C3)C1)C2.CCC(F)(F)CCC(C)(C)C.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one);5,5-difluoro-2,2-dimethylheptane;bis(2-fluoropropyl adamantane-1-carboxylate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1-methyladamantane?
The InChIKey is HSLFDLXGOJEPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H31OS.C19H17OS.C17H25O3S.2C14H21FO2.C11H18.C9H18F2/c2*1-21(2,23-15-7-4-8-16-23)20(22)19-13-11-18(12-14-19)17-9-5-3-6-10-17;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;2*1-9(15)8-17-13(16)14-5-10-2-11(6-14)4-12(3-10)7-14;1-11-5-8-2-9(6-11)4-10(3-8)7-11;1-5-9(10,11)7-6-8(2,3)4/h2*11-14,17H,3-10,15-16H2,1-2H3;2-15H,1H3;5-8,16H,9-12H2,1-4H3;2*9-12H,2-8H2,1H3;8-10H,2-7H2,1H3;5-7H2,1-4H3/q4*+1;;;;.
What are the key properties of bis(1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one);5,5-difluoro-2,2-dimethylheptane;bis(2-fluoropropyl adamantane-1-carboxylate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1-methyladamantane?
bis(1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one);5,5-difluoro-2,2-dimethylheptane;bis(2-fluoropropyl adamantane-1-carboxylate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1-methyladamantane has a molecular weight of 2061.09 g/mol, XLogP of 32.02, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(4-cyclohexylphenyl)-2-methyl-2-(thian-1-ium-1-yl)propan-1-one);5,5-difluoro-2,2-dimethylheptane;bis(2-fluoropropyl adamantane-1-carboxylate);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1-methyladamantane is sourced from PubChem (CID 158574087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).