2-(bromomethyl)-4-(2-phenylethylsulfonyl)morpholine

C13H18BrNO3S — CID 81211671

IUPAC2-(bromomethyl)-4-(2-phenylethylsulfonyl)morpholine
SMILESO=S(=O)(CCc1ccccc1)N1CCOC(CBr)C1
InChIInChI=1S/C13H18BrNO3S/c14-10-13-11-15(7-8-18-13)19(16,17)9-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKeyLFULTVLFHXPEBC-UHFFFAOYSA-N
MW348.26 g/mol
LogP1.65
Rot. Bonds5

About 2-(bromomethyl)-4-(2-phenylethylsulfonyl)morpholine

2-(bromomethyl)-4-(2-phenylethylsulfonyl)morpholine (PubChem CID 81211671) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(2-phenylethylsulfonyl)morpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-(2-phenylethylsulfonyl)morpholine
PubChem CID81211671
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name2-(bromomethyl)-4-(2-phenylethylsulfonyl)morpholine
SMILESO=S(=O)(CCc1ccccc1)N1CCOC(CBr)C1
InChIInChI=1S/C13H18BrNO3S/c14-10-13-11-15(7-8-18-13)19(16,17)9-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKeyLFULTVLFHXPEBC-UHFFFAOYSA-N
XLogP1.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-4-(2-phenylethylsulfonyl)morpholine
CID 110643972
2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine
CID 81211924
(2R)-2-methyl-4-(2-phenylethylsulfonyl)morpholine
CID 51710241
2-(3,5-dichlorophenyl)-4-(2-phenylethylsulfonyl)morpholine
CID 121134610
2-benzyl-4-benzylsulfonylmorpholine
CID 71801614
2-(bromomethyl)-4-butylsulfonylmorpholine
CID 81212170
2-(bromomethyl)-4-(3,3-dimethylbutylsulfonyl)morpholine
CID 103521773
(2R)-4-(benzenesulfonyl)-2-(2-phenylethyl)morpholine
CID 25279605
3-methyl-1-(2-phenylethylsulfonyl)pyrrolidine
CID 110749816
2-phenyl-3-(2-phenylethylsulfonyl)-1,3-oxazolidine
CID 110740382
2-(4-fluorophenyl)-4-(3-phenylpropylsulfonyl)morpholine
CID 110326810
2-(4-methylphenyl)-4-(3-phenylpropylsulfonyl)morpholine
CID 110326607

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(2-phenylethylsulfonyl)morpholine?
The IUPAC name of 2-(bromomethyl)-4-(2-phenylethylsulfonyl)morpholine (CID 81211671) is 2-(bromomethyl)-4-(2-phenylethylsulfonyl)morpholine.
What is the SMILES notation for 2-(bromomethyl)-4-(2-phenylethylsulfonyl)morpholine?
The canonical SMILES for 2-(bromomethyl)-4-(2-phenylethylsulfonyl)morpholine is O=S(=O)(CCc1ccccc1)N1CCOC(CBr)C1.
What is the InChIKey of 2-(bromomethyl)-4-(2-phenylethylsulfonyl)morpholine?
The InChIKey is LFULTVLFHXPEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c14-10-13-11-15(7-8-18-13)19(16,17)9-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2.
What are the key properties of 2-(bromomethyl)-4-(2-phenylethylsulfonyl)morpholine?
2-(bromomethyl)-4-(2-phenylethylsulfonyl)morpholine has a molecular weight of 348.26 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(2-phenylethylsulfonyl)morpholine is sourced from PubChem (CID 81211671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).