2-bromo-N-(1-methylsulfonylpropan-2-yl)acetamide

C6H12BrNO3S — CID 64630189

IUPAC2-bromo-N-(1-methylsulfonylpropan-2-yl)acetamide
SMILESCC(CS(C)(=O)=O)NC(=O)CBr
InChIInChI=1S/C6H12BrNO3S/c1-5(4-12(2,10)11)8-6(9)3-7/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyLURWTKFAKFWVCS-UHFFFAOYSA-N
MW258.14 g/mol
LogP-0.07
Rot. Bonds4

About 2-bromo-N-(1-methylsulfonylpropan-2-yl)acetamide

2-bromo-N-(1-methylsulfonylpropan-2-yl)acetamide (PubChem CID 64630189) has the molecular formula C6H12BrNO3S and a molecular weight of 258.14 g/mol. Its IUPAC name is 2-bromo-N-(1-methylsulfonylpropan-2-yl)acetamide.

Molecular Properties

Compound Name2-bromo-N-(1-methylsulfonylpropan-2-yl)acetamide
PubChem CID64630189
Molecular FormulaC6H12BrNO3S
Molecular Weight258.14 g/mol
Exact Mass256.97
IUPAC Name2-bromo-N-(1-methylsulfonylpropan-2-yl)acetamide
SMILESCC(CS(C)(=O)=O)NC(=O)CBr
InChIInChI=1S/C6H12BrNO3S/c1-5(4-12(2,10)11)8-6(9)3-7/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyLURWTKFAKFWVCS-UHFFFAOYSA-N
XLogP-0.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
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-bromo-N-(1-methylsulfonylpropan-2-yl)acetamide?
The IUPAC name of 2-bromo-N-(1-methylsulfonylpropan-2-yl)acetamide (CID 64630189) is 2-bromo-N-(1-methylsulfonylpropan-2-yl)acetamide.
What is the SMILES notation for 2-bromo-N-(1-methylsulfonylpropan-2-yl)acetamide?
The canonical SMILES for 2-bromo-N-(1-methylsulfonylpropan-2-yl)acetamide is CC(CS(C)(=O)=O)NC(=O)CBr.
What is the InChIKey of 2-bromo-N-(1-methylsulfonylpropan-2-yl)acetamide?
The InChIKey is LURWTKFAKFWVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrNO3S/c1-5(4-12(2,10)11)8-6(9)3-7/h5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 2-bromo-N-(1-methylsulfonylpropan-2-yl)acetamide?
2-bromo-N-(1-methylsulfonylpropan-2-yl)acetamide has a molecular weight of 258.14 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-methylsulfonylpropan-2-yl)acetamide is sourced from PubChem (CID 64630189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).