1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one

C11H20ClNO4S — CID 102937629

IUPAC1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one
SMILESCC1CN(C(=O)C(C)(C)S(C)(=O)=O)CC(CCl)O1
InChIInChI=1S/C11H20ClNO4S/c1-8-6-13(7-9(5-12)17-8)10(14)11(2,3)18(4,15)16/h8-9H,5-7H2,1-4H3
InChIKeyFPNQQOVCTKRFAQ-UHFFFAOYSA-N
MW297.80 g/mol
LogP0.66
Rot. Bonds3

About 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one

1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one (PubChem CID 102937629) has the molecular formula C11H20ClNO4S and a molecular weight of 297.80 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one
PubChem CID102937629
Molecular FormulaC11H20ClNO4S
Molecular Weight297.80 g/mol
Exact Mass297.08
IUPAC Name1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one
SMILESCC1CN(C(=O)C(C)(C)S(C)(=O)=O)CC(CCl)O1
InChIInChI=1S/C11H20ClNO4S/c1-8-6-13(7-9(5-12)17-8)10(14)11(2,3)18(4,15)16/h8-9H,5-7H2,1-4H3
InChIKeyFPNQQOVCTKRFAQ-UHFFFAOYSA-N
XLogP0.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one
CID 102937987
[2-(chloromethyl)-6-methylmorpholin-4-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 102937469
1-[2-(hydroxymethyl)morpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one
CID 81209184
1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-4,4,4-trifluorobutan-1-one
CID 102937571
[2-(chloromethyl)-6-methylmorpholin-4-yl]-(1-methylcyclopentyl)methanone
CID 102937471
tert-butyl (6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate
CID 146664765
[2-(chloromethyl)-6-methylmorpholin-4-yl]-(oxolan-2-yl)methanone
CID 102937308
1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-2-cycloheptylethanone
CID 102937419
(4-butylcyclohexyl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone
CID 102937329
(5-chlorofuran-2-yl)-[2-(chloromethyl)-6-methylmorpholin-4-yl]methanone
CID 106690235
[2-(chloromethyl)-6-methylmorpholin-4-yl]-(furan-2-yl)methanone
CID 102937304
[2-(chloromethyl)-6-methylmorpholin-4-yl]-(3,4,5-trifluorophenyl)methanone
CID 102937402

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one (CID 102937629) is 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one is CC1CN(C(=O)C(C)(C)S(C)(=O)=O)CC(CCl)O1.
What is the InChIKey of 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one?
The InChIKey is FPNQQOVCTKRFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO4S/c1-8-6-13(7-9(5-12)17-8)10(14)11(2,3)18(4,15)16/h8-9H,5-7H2,1-4H3.
What are the key properties of 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one?
1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one has a molecular weight of 297.80 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 102937629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).