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

C11H20BrNO4S — CID 102937987

IUPAC1-[2-(bromomethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one
SMILESCC1CN(C(=O)C(C)(C)S(C)(=O)=O)CC(CBr)O1
InChIInChI=1S/C11H20BrNO4S/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
InChIKeyHPJCNDZDZMZSBP-UHFFFAOYSA-N
MW342.26 g/mol
LogP0.82
Rot. Bonds3

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

1-[2-(bromomethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one (PubChem CID 102937987) has the molecular formula C11H20BrNO4S and a molecular weight of 342.26 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one
PubChem CID102937987
Molecular FormulaC11H20BrNO4S
Molecular Weight342.26 g/mol
Exact Mass341.03
IUPAC Name1-[2-(bromomethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one
SMILESCC1CN(C(=O)C(C)(C)S(C)(=O)=O)CC(CBr)O1
InChIInChI=1S/C11H20BrNO4S/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
InChIKeyHPJCNDZDZMZSBP-UHFFFAOYSA-N
XLogP0.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-[2-(bromomethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one (CID 102937987) is 1-[2-(bromomethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[2-(bromomethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[2-(bromomethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one is CC1CN(C(=O)C(C)(C)S(C)(=O)=O)CC(CBr)O1.
What is the InChIKey of 1-[2-(bromomethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one?
The InChIKey is HPJCNDZDZMZSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO4S/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-(bromomethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one?
1-[2-(bromomethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one has a molecular weight of 342.26 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-6-methylmorpholin-4-yl]-2-methyl-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 102937987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).