3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate

C36H53NO5S2+2 — CID 162046898

IUPAC3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate
SMILESCCOC(=O)N1CC[S+](C(C)C(=O)c2ccc(C(C)C)cc2)CC1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1
InChIInChI=1S/C19H28NO3S.C17H25O2S/c1-5-23-19(22)20-10-12-24(13-11-20)15(4)18(21)17-8-6-16(7-9-17)14(2)3;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20/h6-9,14-15H,5,10-13H2,1-4H3;5-8,16H,9-12H2,1-4H3/q2*+1
InChIKeyYXZXOFAIBHBWHC-UHFFFAOYSA-N
MW643.96 g/mol
LogP6.71
Rot. Bonds8

About 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate

3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate (PubChem CID 162046898) has the molecular formula C36H53NO5S2+2 and a molecular weight of 643.96 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate
PubChem CID162046898
Molecular FormulaC36H53NO5S2+2
Molecular Weight643.96 g/mol
Exact Mass643.34
IUPAC Name3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate
SMILESCCOC(=O)N1CC[S+](C(C)C(=O)c2ccc(C(C)C)cc2)CC1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1
InChIInChI=1S/C19H28NO3S.C17H25O2S/c1-5-23-19(22)20-10-12-24(13-11-20)15(4)18(21)17-8-6-16(7-9-17)14(2)3;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20/h6-9,14-15H,5,10-13H2,1-4H3;5-8,16H,9-12H2,1-4H3/q2*+1
InChIKeyYXZXOFAIBHBWHC-UHFFFAOYSA-N
XLogP6.71
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.96
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(5-benzoyl-6-benzylsulfanyl-4-phenyl-3,4-dihydro-2H-thiopyran-2-yl)piperazine-1-carboxylate
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[4-[2-(4-Ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonate
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2-(2-Oxo-2-thiomorpholin-4-ylethyl)sulfanyl-1-(4-phenylphenyl)ethanone
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Ethyl 1-methyl-1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]-1,4-thiazinane-4-carboxylate
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Methyl 1-[1-cyclohexyl-2-oxo-2-(4-propan-2-ylphenyl)ethyl]thiomorpholin-1-ium-4-carboxylate
CID 140741709
Methyl 1-[1-oxo-1-(4-propan-2-ylphenyl)butan-2-yl]thiomorpholin-1-ium-4-carboxylate
CID 140741715
Methyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate
CID 140741754
Ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate
CID 140741759
2-(4-Acetylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one;1-(3-tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate;1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 159260121
Tert-butyl 4-[4-[4-(4-methylsulfinylbutanoyl)phenyl]butyl]piperidine-1-carboxylate;tert-butyl 4-[4-[4-(4-methylsulfonylbutanoyl)phenyl]butyl]piperidine-1-carboxylate
CID 161405873
1-(3-Tert-butyl-4,5-dimethylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate;ethyl-phenacyl-propan-2-ylsulfanium;1-[4-(2-methylbutan-2-yl)phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one
CID 162002683

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate?
The IUPAC name of 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate (CID 162046898) is 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate.
What is the SMILES notation for 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate?
The canonical SMILES for 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate is CCOC(=O)N1CC[S+](C(C)C(=O)c2ccc(C(C)C)cc2)CC1.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate?
The InChIKey is YXZXOFAIBHBWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO3S.C17H25O2S/c1-5-23-19(22)20-10-12-24(13-11-20)15(4)18(21)17-8-6-16(7-9-17)14(2)3;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20/h6-9,14-15H,5,10-13H2,1-4H3;5-8,16H,9-12H2,1-4H3/q2*+1.
What are the key properties of 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate?
3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate has a molecular weight of 643.96 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate is sourced from PubChem (CID 162046898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).