3-(bromomethyl)-4-(3-methylsulfonyl-2-pyridinyl)morpholine

C11H15BrN2O3S — CID 114600138

IUPAC3-(bromomethyl)-4-(3-methylsulfonyl-2-pyridinyl)morpholine
SMILESCS(=O)(=O)c1cccnc1N1CCOCC1CBr
InChIInChI=1S/C11H15BrN2O3S/c1-18(15,16)10-3-2-4-13-11(10)14-5-6-17-8-9(14)7-12/h2-4,9H,5-8H2,1H3
InChIKeyBIOMMUXPYPIBNK-UHFFFAOYSA-N
MW335.22 g/mol
LogP1.09
Rot. Bonds3

About 3-(bromomethyl)-4-(3-methylsulfonyl-2-pyridinyl)morpholine

3-(bromomethyl)-4-(3-methylsulfonyl-2-pyridinyl)morpholine (PubChem CID 114600138) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(3-methylsulfonyl-2-pyridinyl)morpholine.

Molecular Properties

Compound Name3-(bromomethyl)-4-(3-methylsulfonyl-2-pyridinyl)morpholine
PubChem CID114600138
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Name3-(bromomethyl)-4-(3-methylsulfonyl-2-pyridinyl)morpholine
SMILESCS(=O)(=O)c1cccnc1N1CCOCC1CBr
InChIInChI=1S/C11H15BrN2O3S/c1-18(15,16)10-3-2-4-13-11(10)14-5-6-17-8-9(14)7-12/h2-4,9H,5-8H2,1H3
InChIKeyBIOMMUXPYPIBNK-UHFFFAOYSA-N
XLogP1.09
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(bromomethyl)-4-(3-methylsulfonyl-2-pyridinyl)morpholine?
The IUPAC name of 3-(bromomethyl)-4-(3-methylsulfonyl-2-pyridinyl)morpholine (CID 114600138) is 3-(bromomethyl)-4-(3-methylsulfonyl-2-pyridinyl)morpholine.
What is the SMILES notation for 3-(bromomethyl)-4-(3-methylsulfonyl-2-pyridinyl)morpholine?
The canonical SMILES for 3-(bromomethyl)-4-(3-methylsulfonyl-2-pyridinyl)morpholine is CS(=O)(=O)c1cccnc1N1CCOCC1CBr.
What is the InChIKey of 3-(bromomethyl)-4-(3-methylsulfonyl-2-pyridinyl)morpholine?
The InChIKey is BIOMMUXPYPIBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-18(15,16)10-3-2-4-13-11(10)14-5-6-17-8-9(14)7-12/h2-4,9H,5-8H2,1H3.
What are the key properties of 3-(bromomethyl)-4-(3-methylsulfonyl-2-pyridinyl)morpholine?
3-(bromomethyl)-4-(3-methylsulfonyl-2-pyridinyl)morpholine has a molecular weight of 335.22 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(3-methylsulfonyl-2-pyridinyl)morpholine is sourced from PubChem (CID 114600138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).