4-(bromomethylsulfonyl)-2,5-dimethylmorpholine

C7H14BrNO3S — CID 83084634

IUPAC4-(bromomethylsulfonyl)-2,5-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)CBr)C(C)CO1
InChIInChI=1S/C7H14BrNO3S/c1-6-4-12-7(2)3-9(6)13(10,11)5-8/h6-7H,3-5H2,1-2H3
InChIKeyZDTONGRTVUWQLX-UHFFFAOYSA-N
MW272.16 g/mol
LogP0.78
Rot. Bonds2

About 4-(bromomethylsulfonyl)-2,5-dimethylmorpholine

4-(bromomethylsulfonyl)-2,5-dimethylmorpholine (PubChem CID 83084634) has the molecular formula C7H14BrNO3S and a molecular weight of 272.16 g/mol. Its IUPAC name is 4-(bromomethylsulfonyl)-2,5-dimethylmorpholine.

Molecular Properties

Compound Name4-(bromomethylsulfonyl)-2,5-dimethylmorpholine
PubChem CID83084634
Molecular FormulaC7H14BrNO3S
Molecular Weight272.16 g/mol
Exact Mass270.99
IUPAC Name4-(bromomethylsulfonyl)-2,5-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)CBr)C(C)CO1
InChIInChI=1S/C7H14BrNO3S/c1-6-4-12-7(2)3-9(6)13(10,11)5-8/h6-7H,3-5H2,1-2H3
InChIKeyZDTONGRTVUWQLX-UHFFFAOYSA-N
XLogP0.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(bromomethylsulfonyl)-2,5-dimethylmorpholine?
The IUPAC name of 4-(bromomethylsulfonyl)-2,5-dimethylmorpholine (CID 83084634) is 4-(bromomethylsulfonyl)-2,5-dimethylmorpholine.
What is the SMILES notation for 4-(bromomethylsulfonyl)-2,5-dimethylmorpholine?
The canonical SMILES for 4-(bromomethylsulfonyl)-2,5-dimethylmorpholine is CC1CN(S(=O)(=O)CBr)C(C)CO1.
What is the InChIKey of 4-(bromomethylsulfonyl)-2,5-dimethylmorpholine?
The InChIKey is ZDTONGRTVUWQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO3S/c1-6-4-12-7(2)3-9(6)13(10,11)5-8/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-(bromomethylsulfonyl)-2,5-dimethylmorpholine?
4-(bromomethylsulfonyl)-2,5-dimethylmorpholine has a molecular weight of 272.16 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethylsulfonyl)-2,5-dimethylmorpholine is sourced from PubChem (CID 83084634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).