2-(bromomethyl)-4-cyclopropylsulfonyl-6-methylmorpholine

C9H16BrNO3S — CID 102938116

IUPAC2-(bromomethyl)-4-cyclopropylsulfonyl-6-methylmorpholine
SMILESCC1CN(S(=O)(=O)C2CC2)CC(CBr)O1
InChIInChI=1S/C9H16BrNO3S/c1-7-5-11(6-8(4-10)14-7)15(12,13)9-2-3-9/h7-9H,2-6H2,1H3
InChIKeyVDDKMIJPTGFSPR-UHFFFAOYSA-N
MW298.20 g/mol
LogP0.96
Rot. Bonds3

About 2-(bromomethyl)-4-cyclopropylsulfonyl-6-methylmorpholine

2-(bromomethyl)-4-cyclopropylsulfonyl-6-methylmorpholine (PubChem CID 102938116) has the molecular formula C9H16BrNO3S and a molecular weight of 298.20 g/mol. Its IUPAC name is 2-(bromomethyl)-4-cyclopropylsulfonyl-6-methylmorpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-cyclopropylsulfonyl-6-methylmorpholine
PubChem CID102938116
Molecular FormulaC9H16BrNO3S
Molecular Weight298.20 g/mol
Exact Mass297.00
IUPAC Name2-(bromomethyl)-4-cyclopropylsulfonyl-6-methylmorpholine
SMILESCC1CN(S(=O)(=O)C2CC2)CC(CBr)O1
InChIInChI=1S/C9H16BrNO3S/c1-7-5-11(6-8(4-10)14-7)15(12,13)9-2-3-9/h7-9H,2-6H2,1H3
InChIKeyVDDKMIJPTGFSPR-UHFFFAOYSA-N
XLogP0.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 50.96
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 2-(bromomethyl)-4-cyclopropylsulfonyl-6-methylmorpholine?
The IUPAC name of 2-(bromomethyl)-4-cyclopropylsulfonyl-6-methylmorpholine (CID 102938116) is 2-(bromomethyl)-4-cyclopropylsulfonyl-6-methylmorpholine.
What is the SMILES notation for 2-(bromomethyl)-4-cyclopropylsulfonyl-6-methylmorpholine?
The canonical SMILES for 2-(bromomethyl)-4-cyclopropylsulfonyl-6-methylmorpholine is CC1CN(S(=O)(=O)C2CC2)CC(CBr)O1.
What is the InChIKey of 2-(bromomethyl)-4-cyclopropylsulfonyl-6-methylmorpholine?
The InChIKey is VDDKMIJPTGFSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3S/c1-7-5-11(6-8(4-10)14-7)15(12,13)9-2-3-9/h7-9H,2-6H2,1H3.
What are the key properties of 2-(bromomethyl)-4-cyclopropylsulfonyl-6-methylmorpholine?
2-(bromomethyl)-4-cyclopropylsulfonyl-6-methylmorpholine has a molecular weight of 298.20 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-cyclopropylsulfonyl-6-methylmorpholine is sourced from PubChem (CID 102938116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).