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

C19H28NO3S+ — CID 140741715

IUPACmethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)butan-2-yl]thiomorpholin-1-ium-4-carboxylate
SMILESCCC(C(=O)c1ccc(C(C)C)cc1)[S+]1CCN(C(=O)OC)CC1
InChIInChI=1S/C19H28NO3S/c1-5-17(24-12-10-20(11-13-24)19(22)23-4)18(21)16-8-6-15(7-9-16)14(2)3/h6-9,14,17H,5,10-13H2,1-4H3/q+1
InChIKeyNOPPPZSVLRGQHZ-UHFFFAOYSA-N
MW350.50 g/mol
LogP3.47
Rot. Bonds5

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

methyl 1-[1-oxo-1-(4-propan-2-ylphenyl)butan-2-yl]thiomorpholin-1-ium-4-carboxylate (PubChem CID 140741715) has the molecular formula C19H28NO3S+ and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl 1-[1-oxo-1-(4-propan-2-ylphenyl)butan-2-yl]thiomorpholin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)butan-2-yl]thiomorpholin-1-ium-4-carboxylate
PubChem CID140741715
Molecular FormulaC19H28NO3S+
Molecular Weight350.50 g/mol
Exact Mass350.18
IUPAC Namemethyl 1-[1-oxo-1-(4-propan-2-ylphenyl)butan-2-yl]thiomorpholin-1-ium-4-carboxylate
SMILESCCC(C(=O)c1ccc(C(C)C)cc1)[S+]1CCN(C(=O)OC)CC1
InChIInChI=1S/C19H28NO3S/c1-5-17(24-12-10-20(11-13-24)19(22)23-4)18(21)16-8-6-15(7-9-16)14(2)3/h6-9,14,17H,5,10-13H2,1-4H3/q+1
InChIKeyNOPPPZSVLRGQHZ-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

2-(3-Benzoylphenyl)-1-thiomorpholin-4-ylpropan-1-one
CID 127026011
tert-Butyl 4-(4-acetylphenyl)piperidine-1-carboxylate
CID 154714536
(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
S-phenacyl piperidine-1-carbothioate
CID 12373870
S-phenacyl morpholine-4-carbothioate
CID 85790453
2-(4-acetylphenyl)-N-ethyl-2-methyl-1,3-dithiane-5-carboxamide
CID 134838283
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-(2,5-Difluorobenzoyl)piperidin-1-yl]-3-ethylsulfanylpropan-1-one
CID 51087401
3-(2-Ethylthiomorpholin-4-yl)-1-(3-fluoro-4-methylphenyl)propan-1-one
CID 116402386
2-[2-Oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]sulfanyl-1-phenylethanone
CID 122132008

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-oxo-1-(4-propan-2-ylphenyl)butan-2-yl]thiomorpholin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[1-oxo-1-(4-propan-2-ylphenyl)butan-2-yl]thiomorpholin-1-ium-4-carboxylate (CID 140741715) is methyl 1-[1-oxo-1-(4-propan-2-ylphenyl)butan-2-yl]thiomorpholin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[1-oxo-1-(4-propan-2-ylphenyl)butan-2-yl]thiomorpholin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[1-oxo-1-(4-propan-2-ylphenyl)butan-2-yl]thiomorpholin-1-ium-4-carboxylate is CCC(C(=O)c1ccc(C(C)C)cc1)[S+]1CCN(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[1-oxo-1-(4-propan-2-ylphenyl)butan-2-yl]thiomorpholin-1-ium-4-carboxylate?
The InChIKey is NOPPPZSVLRGQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO3S/c1-5-17(24-12-10-20(11-13-24)19(22)23-4)18(21)16-8-6-15(7-9-16)14(2)3/h6-9,14,17H,5,10-13H2,1-4H3/q+1.
What are the key properties of methyl 1-[1-oxo-1-(4-propan-2-ylphenyl)butan-2-yl]thiomorpholin-1-ium-4-carboxylate?
methyl 1-[1-oxo-1-(4-propan-2-ylphenyl)butan-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 methyl 1-[1-oxo-1-(4-propan-2-ylphenyl)butan-2-yl]thiomorpholin-1-ium-4-carboxylate is sourced from PubChem (CID 140741715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).