methyl 1-[1-cyclohexyl-2-oxo-2-(4-propan-2-ylphenyl)ethyl]thiomorpholin-1-ium-4-carboxylate

C23H34NO3S+ — CID 140741709

IUPACmethyl 1-[1-cyclohexyl-2-oxo-2-(4-propan-2-ylphenyl)ethyl]thiomorpholin-1-ium-4-carboxylate
SMILESCOC(=O)N1CC[S+](C(C(=O)c2ccc(C(C)C)cc2)C2CCCCC2)CC1
InChIInChI=1S/C23H34NO3S/c1-17(2)18-9-11-19(12-10-18)21(25)22(20-7-5-4-6-8-20)28-15-13-24(14-16-28)23(26)27-3/h9-12,17,20,22H,4-8,13-16H2,1-3H3/q+1
InChIKeyDMYFDMUYVQPNJO-UHFFFAOYSA-N
MW404.60 g/mol
LogP4.64
Rot. Bonds5

About methyl 1-[1-cyclohexyl-2-oxo-2-(4-propan-2-ylphenyl)ethyl]thiomorpholin-1-ium-4-carboxylate

methyl 1-[1-cyclohexyl-2-oxo-2-(4-propan-2-ylphenyl)ethyl]thiomorpholin-1-ium-4-carboxylate (PubChem CID 140741709) has the molecular formula C23H34NO3S+ and a molecular weight of 404.60 g/mol. Its IUPAC name is methyl 1-[1-cyclohexyl-2-oxo-2-(4-propan-2-ylphenyl)ethyl]thiomorpholin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-cyclohexyl-2-oxo-2-(4-propan-2-ylphenyl)ethyl]thiomorpholin-1-ium-4-carboxylate
PubChem CID140741709
Molecular FormulaC23H34NO3S+
Molecular Weight404.60 g/mol
Exact Mass404.23
IUPAC Namemethyl 1-[1-cyclohexyl-2-oxo-2-(4-propan-2-ylphenyl)ethyl]thiomorpholin-1-ium-4-carboxylate
SMILESCOC(=O)N1CC[S+](C(C(=O)c2ccc(C(C)C)cc2)C2CCCCC2)CC1
InChIInChI=1S/C23H34NO3S/c1-17(2)18-9-11-19(12-10-18)21(25)22(20-7-5-4-6-8-20)28-15-13-24(14-16-28)23(26)27-3/h9-12,17,20,22H,4-8,13-16H2,1-3H3/q+1
InChIKeyDMYFDMUYVQPNJO-UHFFFAOYSA-N
XLogP4.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-[1-cyclohexyl-2-oxo-2-(4-propan-2-ylphenyl)ethyl]thiomorpholin-1-ium-4-carboxylate with MolForge

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Related Compounds

2-(3-Benzoylphenyl)-1-thiomorpholin-4-ylpropan-1-one
CID 127026011
(2-Fluoro-4-biphenylyl){1-[(methylthio)acetyl]-3-piperidinyl}methanone
CID 45186642
1-[4-(2-Fluorophenyl)phenyl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylethanone
CID 54187021
1-(4-Cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one
CID 144994521
1-[(3R)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone
CID 42402852
1-[(3S)-3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methylsulfanylethanone
CID 42402854
1-(4-Cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfinyl)thiomorpholin-1-ium-1-yl]butan-1-one
CID 144560327
[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
CID 162572749
Tert-butyl 4-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]piperidine-1-carboxylate
CID 167857137
4-Biphenylyl{1-[3-(methylthio)propanoyl]-3-piperidinyl}methanone
CID 45240033
3,4-Dihydro-2-[4-oxo-4-(4-thiomorpholinyl)butyl]-1(2H)-naphthalenone
CID 10519555
Phenyl-[4-(1-thiomorpholin-4-ylpropan-2-yl)phenyl]methanone
CID 12805109

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-cyclohexyl-2-oxo-2-(4-propan-2-ylphenyl)ethyl]thiomorpholin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[1-cyclohexyl-2-oxo-2-(4-propan-2-ylphenyl)ethyl]thiomorpholin-1-ium-4-carboxylate (CID 140741709) is methyl 1-[1-cyclohexyl-2-oxo-2-(4-propan-2-ylphenyl)ethyl]thiomorpholin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[1-cyclohexyl-2-oxo-2-(4-propan-2-ylphenyl)ethyl]thiomorpholin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[1-cyclohexyl-2-oxo-2-(4-propan-2-ylphenyl)ethyl]thiomorpholin-1-ium-4-carboxylate is COC(=O)N1CC[S+](C(C(=O)c2ccc(C(C)C)cc2)C2CCCCC2)CC1.
What is the InChIKey of methyl 1-[1-cyclohexyl-2-oxo-2-(4-propan-2-ylphenyl)ethyl]thiomorpholin-1-ium-4-carboxylate?
The InChIKey is DMYFDMUYVQPNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34NO3S/c1-17(2)18-9-11-19(12-10-18)21(25)22(20-7-5-4-6-8-20)28-15-13-24(14-16-28)23(26)27-3/h9-12,17,20,22H,4-8,13-16H2,1-3H3/q+1.
What are the key properties of methyl 1-[1-cyclohexyl-2-oxo-2-(4-propan-2-ylphenyl)ethyl]thiomorpholin-1-ium-4-carboxylate?
methyl 1-[1-cyclohexyl-2-oxo-2-(4-propan-2-ylphenyl)ethyl]thiomorpholin-1-ium-4-carboxylate has a molecular weight of 404.60 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-cyclohexyl-2-oxo-2-(4-propan-2-ylphenyl)ethyl]thiomorpholin-1-ium-4-carboxylate is sourced from PubChem (CID 140741709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).