2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one

C15H22NO3S2+ — CID 140657147

IUPAC2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one
SMILESCC(C)(C(=O)c1ccccc1)[S+]1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H22NO3S2/c1-15(2,14(17)13-7-5-4-6-8-13)20-11-9-16(10-12-20)21(3,18)19/h4-8H,9-12H2,1-3H3/q+1
InChIKeyZIFXTMWTGPZZQH-UHFFFAOYSA-N
MW328.48 g/mol
LogP1.54
Rot. Bonds4

About 2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one

2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one (PubChem CID 140657147) has the molecular formula C15H22NO3S2+ and a molecular weight of 328.48 g/mol. Its IUPAC name is 2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one
PubChem CID140657147
Molecular FormulaC15H22NO3S2+
Molecular Weight328.48 g/mol
Exact Mass328.10
IUPAC Name2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one
SMILESCC(C)(C(=O)c1ccccc1)[S+]1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H22NO3S2/c1-15(2,14(17)13-7-5-4-6-8-13)20-11-9-16(10-12-20)21(3,18)19/h4-8H,9-12H2,1-3H3/q+1
InChIKeyZIFXTMWTGPZZQH-UHFFFAOYSA-N
XLogP1.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl-dithiocarbamic acid 2-oxo-2-phenyl-ethyl ester
CID 3137828
Phenacyl piperidine-1-carbodithioate
CID 325090
2-Oxo-2-phenylethyl thiomorpholine-4-carbodithioate
CID 744440
N,N-dimethyl-3-[4-(methylthio)benzoyl]-1-piperidinesulfonamide
CID 16187912
N,N-dimethyl-3-[2-(methylthio)benzoyl]piperidine-1-sulfonamide
CID 16187920
(3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate
CID 11681955
1-Propanone, 1-(4-(ethylsulfonyl)phenyl)-2-methyl-3-(1-piperidinyl)-, hydrochloride
CID 3053166
1-Propanone, 1-(4-(butylsulfonyl)phenyl)-2-methyl-3-(1-piperidinyl)-, hydrochloride
CID 3053174
2-(4-Methylpiperazin-1-yl)sulfonyl-1-phenylethanone
CID 13971501
[2-Benzoyl-5-(dimethylamino)-1,3-dithian-2-yl]-phenylmethanone
CID 13488510
[5-(Dimethylamino)-1,3-dithian-2-yl]-phenylmethanone
CID 13488511
[2-Benzoyl-5-[(dimethylamino)methyl]-1,3-dithian-2-yl]-phenylmethanone
CID 14442289

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one?
The IUPAC name of 2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one (CID 140657147) is 2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one?
The canonical SMILES for 2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one is CC(C)(C(=O)c1ccccc1)[S+]1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one?
The InChIKey is ZIFXTMWTGPZZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO3S2/c1-15(2,14(17)13-7-5-4-6-8-13)20-11-9-16(10-12-20)21(3,18)19/h4-8H,9-12H2,1-3H3/q+1.
What are the key properties of 2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one?
2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one has a molecular weight of 328.48 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 140657147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).