1-(4-cyclohexylphenyl)-2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one

C21H32NO3S2+ — CID 140741705

IUPAC1-(4-cyclohexylphenyl)-2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H32NO3S2/c1-21(2,26-15-13-22(14-16-26)27(3,24)25)20(23)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h9-12,17H,4-8,13-16H2,1-3H3/q+1
InChIKeyKAZRMXXVZUILAQ-UHFFFAOYSA-N
MW410.63 g/mol
LogP3.59
Rot. Bonds5

About 1-(4-cyclohexylphenyl)-2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one

1-(4-cyclohexylphenyl)-2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one (PubChem CID 140741705) has the molecular formula C21H32NO3S2+ and a molecular weight of 410.63 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-cyclohexylphenyl)-2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one
PubChem CID140741705
Molecular FormulaC21H32NO3S2+
Molecular Weight410.63 g/mol
Exact Mass410.18
IUPAC Name1-(4-cyclohexylphenyl)-2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C21H32NO3S2/c1-21(2,26-15-13-22(14-16-26)27(3,24)25)20(23)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h9-12,17H,4-8,13-16H2,1-3H3/q+1
InChIKeyKAZRMXXVZUILAQ-UHFFFAOYSA-N
XLogP3.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-Benzoyl-5-[(dimethylamino)methyl]-1,3-dithian-2-yl]-phenylmethanone
CID 14442289
(4-Methylphenyl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 47065258
1-[4-(2-Fluorophenyl)phenyl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylethanone
CID 54187021
N-[2-[1-(4-cyclohexylphenyl)-3,3-dimethyl-1-oxobutan-2-yl]sulfanylethyl]-N-ethyl-1,1,1-trifluoromethanesulfonamide
CID 90329105
1-(4-Cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one
CID 123622968
1-(4-Cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one
CID 140657156
Butane;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one;fluoromethane
CID 144560326
1-(4-Cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one
CID 144994521
1-(4-Hexylphenyl)-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]ethanone
CID 163978862
N,N-diethyl-3-(4-methylphenyl)-3-oxopropane-1-sulfonamide
CID 102369016
3-(4-methylphenyl)-3-oxo-N,N-di(propan-2-yl)propane-1-sulfonamide
CID 138971455
(3-fluoro-4-phenylphenyl)-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone
CID 25366958

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)-2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one?
The IUPAC name of 1-(4-cyclohexylphenyl)-2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one (CID 140741705) is 1-(4-cyclohexylphenyl)-2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-cyclohexylphenyl)-2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one?
The canonical SMILES for 1-(4-cyclohexylphenyl)-2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one is CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-(4-cyclohexylphenyl)-2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one?
The InChIKey is KAZRMXXVZUILAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32NO3S2/c1-21(2,26-15-13-22(14-16-26)27(3,24)25)20(23)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h9-12,17H,4-8,13-16H2,1-3H3/q+1.
What are the key properties of 1-(4-cyclohexylphenyl)-2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one?
1-(4-cyclohexylphenyl)-2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one has a molecular weight of 410.63 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenyl)-2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 140741705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).