N-(2-bromoethyl)-N-methyl-2-methylsulfonylacetamide

C6H12BrNO3S — CID 80659141

IUPACN-(2-bromoethyl)-N-methyl-2-methylsulfonylacetamide
SMILESCN(CCBr)C(=O)CS(C)(=O)=O
InChIInChI=1S/C6H12BrNO3S/c1-8(4-3-7)6(9)5-12(2,10)11/h3-5H2,1-2H3
InChIKeySHBWZAXQKBLLES-UHFFFAOYSA-N
MW258.14 g/mol
LogP-0.12
Rot. Bonds4

About N-(2-bromoethyl)-N-methyl-2-methylsulfonylacetamide

N-(2-bromoethyl)-N-methyl-2-methylsulfonylacetamide (PubChem CID 80659141) has the molecular formula C6H12BrNO3S and a molecular weight of 258.14 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-methyl-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-methyl-2-methylsulfonylacetamide
PubChem CID80659141
Molecular FormulaC6H12BrNO3S
Molecular Weight258.14 g/mol
Exact Mass256.97
IUPAC NameN-(2-bromoethyl)-N-methyl-2-methylsulfonylacetamide
SMILESCN(CCBr)C(=O)CS(C)(=O)=O
InChIInChI=1S/C6H12BrNO3S/c1-8(4-3-7)6(9)5-12(2,10)11/h3-5H2,1-2H3
InChIKeySHBWZAXQKBLLES-UHFFFAOYSA-N
XLogP-0.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 5-0.12
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 N-(2-bromoethyl)-N-methyl-2-methylsulfonylacetamide?
The IUPAC name of N-(2-bromoethyl)-N-methyl-2-methylsulfonylacetamide (CID 80659141) is N-(2-bromoethyl)-N-methyl-2-methylsulfonylacetamide.
What is the SMILES notation for N-(2-bromoethyl)-N-methyl-2-methylsulfonylacetamide?
The canonical SMILES for N-(2-bromoethyl)-N-methyl-2-methylsulfonylacetamide is CN(CCBr)C(=O)CS(C)(=O)=O.
What is the InChIKey of N-(2-bromoethyl)-N-methyl-2-methylsulfonylacetamide?
The InChIKey is SHBWZAXQKBLLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrNO3S/c1-8(4-3-7)6(9)5-12(2,10)11/h3-5H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-methyl-2-methylsulfonylacetamide?
N-(2-bromoethyl)-N-methyl-2-methylsulfonylacetamide has a molecular weight of 258.14 g/mol, XLogP of -0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-methyl-2-methylsulfonylacetamide is sourced from PubChem (CID 80659141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).