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

C19H28NO3S+ — CID 140741759

IUPACethyl 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
InChIInChI=1S/C19H28NO3S/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/h6-9,14-15H,5,10-13H2,1-4H3/q+1
InChIKeyGFXOOUGXFUEHFV-UHFFFAOYSA-N
MW350.50 g/mol
LogP3.47
Rot. Bonds5

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

ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate (PubChem CID 140741759) has the molecular formula C19H28NO3S+ and a molecular weight of 350.50 g/mol. Its IUPAC name is ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate
PubChem CID140741759
Molecular FormulaC19H28NO3S+
Molecular Weight350.50 g/mol
Exact Mass350.18
IUPAC Nameethyl 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
InChIInChI=1S/C19H28NO3S/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/h6-9,14-15H,5,10-13H2,1-4H3/q+1
InChIKeyGFXOOUGXFUEHFV-UHFFFAOYSA-N
XLogP3.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.47
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

ethyl 4-[6-methylsulfanyl-4-phenyl-5-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-thiopyran-2-yl]piperazine-1-carboxylate
CID 154712500
Tert-butyl 4-(4-formylphenyl)piperidine-1-carboxylate
CID 11254770
tert-Butyl 4-(4-acetylphenyl)piperidine-1-carboxylate
CID 154714536
1-[4-(2-Fluorophenyl)phenyl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylethanone
CID 54187021
O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 11133388
S-phenacyl morpholine-4-carbothioate
CID 85790453
O-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 134875050
[(2R)-1-oxo-1-phenylpropan-2-yl] thiomorpholine-4-carboxylate
CID 139187347
tert-butyl 4-[(3S)-6-oxo-6-phenylhex-1-en-3-yl]piperidine-1-carboxylate
CID 162413923
2-Methylpropyl 4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]piperazine-1-carboxylate
CID 56291376
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate (CID 140741759) is ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate?
The canonical SMILES for 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.
What is the InChIKey of ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate?
The InChIKey is GFXOOUGXFUEHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO3S/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/h6-9,14-15H,5,10-13H2,1-4H3/q+1.
What are the key properties of ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate?
ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate has a molecular weight of 350.50 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]thiomorpholin-1-ium-4-carboxylate is sourced from PubChem (CID 140741759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).