2-(bromomethyl)-5-methyl-4-(methylsulfonylmethylsulfonyl)morpholine

C8H16BrNO5S2 — CID 82843190

IUPAC2-(bromomethyl)-5-methyl-4-(methylsulfonylmethylsulfonyl)morpholine
SMILESCC1COC(CBr)CN1S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C8H16BrNO5S2/c1-7-5-15-8(3-9)4-10(7)17(13,14)6-16(2,11)12/h7-8H,3-6H2,1-2H3
InChIKeyLCLUQBBCBOAEHU-UHFFFAOYSA-N
MW350.26 g/mol
LogP-0.20
Rot. Bonds4

About 2-(bromomethyl)-5-methyl-4-(methylsulfonylmethylsulfonyl)morpholine

2-(bromomethyl)-5-methyl-4-(methylsulfonylmethylsulfonyl)morpholine (PubChem CID 82843190) has the molecular formula C8H16BrNO5S2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-(bromomethyl)-5-methyl-4-(methylsulfonylmethylsulfonyl)morpholine.

Molecular Properties

Compound Name2-(bromomethyl)-5-methyl-4-(methylsulfonylmethylsulfonyl)morpholine
PubChem CID82843190
Molecular FormulaC8H16BrNO5S2
Molecular Weight350.26 g/mol
Exact Mass348.97
IUPAC Name2-(bromomethyl)-5-methyl-4-(methylsulfonylmethylsulfonyl)morpholine
SMILESCC1COC(CBr)CN1S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C8H16BrNO5S2/c1-7-5-15-8(3-9)4-10(7)17(13,14)6-16(2,11)12/h7-8H,3-6H2,1-2H3
InChIKeyLCLUQBBCBOAEHU-UHFFFAOYSA-N
XLogP-0.20
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 5-0.20
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 2-(bromomethyl)-5-methyl-4-(methylsulfonylmethylsulfonyl)morpholine?
The IUPAC name of 2-(bromomethyl)-5-methyl-4-(methylsulfonylmethylsulfonyl)morpholine (CID 82843190) is 2-(bromomethyl)-5-methyl-4-(methylsulfonylmethylsulfonyl)morpholine.
What is the SMILES notation for 2-(bromomethyl)-5-methyl-4-(methylsulfonylmethylsulfonyl)morpholine?
The canonical SMILES for 2-(bromomethyl)-5-methyl-4-(methylsulfonylmethylsulfonyl)morpholine is CC1COC(CBr)CN1S(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of 2-(bromomethyl)-5-methyl-4-(methylsulfonylmethylsulfonyl)morpholine?
The InChIKey is LCLUQBBCBOAEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO5S2/c1-7-5-15-8(3-9)4-10(7)17(13,14)6-16(2,11)12/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-(bromomethyl)-5-methyl-4-(methylsulfonylmethylsulfonyl)morpholine?
2-(bromomethyl)-5-methyl-4-(methylsulfonylmethylsulfonyl)morpholine has a molecular weight of 350.26 g/mol, XLogP of -0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-methyl-4-(methylsulfonylmethylsulfonyl)morpholine is sourced from PubChem (CID 82843190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).