1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(2,2,2-trifluoroacetyl)sulfinylthiomorpholin-1-ium-1-yl]butan-1-one

C24H33F3NO3S2+ — CID 162593794

IUPAC1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(2,2,2-trifluoroacetyl)sulfinylthiomorpholin-1-ium-1-yl]butan-1-one
SMILESCC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C24H33F3NO3S2/c1-23(2,3)21(32-15-13-28(14-16-32)33(31)22(30)24(25,26)27)20(29)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h9-12,17,21H,4-8,13-16H2,1-3H3/q+1
InChIKeyNLOGUBVBRCOSOA-UHFFFAOYSA-N
MW504.66 g/mol
LogP5.02
Rot. Bonds5

About 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(2,2,2-trifluoroacetyl)sulfinylthiomorpholin-1-ium-1-yl]butan-1-one

1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(2,2,2-trifluoroacetyl)sulfinylthiomorpholin-1-ium-1-yl]butan-1-one (PubChem CID 162593794) has the molecular formula C24H33F3NO3S2+ and a molecular weight of 504.66 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(2,2,2-trifluoroacetyl)sulfinylthiomorpholin-1-ium-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(2,2,2-trifluoroacetyl)sulfinylthiomorpholin-1-ium-1-yl]butan-1-one
PubChem CID162593794
Molecular FormulaC24H33F3NO3S2+
Molecular Weight504.66 g/mol
Exact Mass504.18
IUPAC Name1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(2,2,2-trifluoroacetyl)sulfinylthiomorpholin-1-ium-1-yl]butan-1-one
SMILESCC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)C(=O)C(F)(F)F)CC1
InChIInChI=1S/C24H33F3NO3S2/c1-23(2,3)21(32-15-13-28(14-16-32)33(31)22(30)24(25,26)27)20(29)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h9-12,17,21H,4-8,13-16H2,1-3H3/q+1
InChIKeyNLOGUBVBRCOSOA-UHFFFAOYSA-N
XLogP5.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(2,2,2-trifluoroacetyl)sulfinylthiomorpholin-1-ium-1-yl]butan-1-one?
The IUPAC name of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(2,2,2-trifluoroacetyl)sulfinylthiomorpholin-1-ium-1-yl]butan-1-one (CID 162593794) is 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(2,2,2-trifluoroacetyl)sulfinylthiomorpholin-1-ium-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(2,2,2-trifluoroacetyl)sulfinylthiomorpholin-1-ium-1-yl]butan-1-one?
The canonical SMILES for 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(2,2,2-trifluoroacetyl)sulfinylthiomorpholin-1-ium-1-yl]butan-1-one is CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCN(S(=O)C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(2,2,2-trifluoroacetyl)sulfinylthiomorpholin-1-ium-1-yl]butan-1-one?
The InChIKey is NLOGUBVBRCOSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3NO3S2/c1-23(2,3)21(32-15-13-28(14-16-32)33(31)22(30)24(25,26)27)20(29)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h9-12,17,21H,4-8,13-16H2,1-3H3/q+1.
What are the key properties of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(2,2,2-trifluoroacetyl)sulfinylthiomorpholin-1-ium-1-yl]butan-1-one?
1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(2,2,2-trifluoroacetyl)sulfinylthiomorpholin-1-ium-1-yl]butan-1-one has a molecular weight of 504.66 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(2,2,2-trifluoroacetyl)sulfinylthiomorpholin-1-ium-1-yl]butan-1-one is sourced from PubChem (CID 162593794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).