2-bromo-1-methylsulfonylpropane

C4H9BrO2S — CID 59937900

IUPAC2-bromo-1-methylsulfonylpropane
SMILESCC(Br)CS(C)(=O)=O
InChIInChI=1S/C4H9BrO2S/c1-4(5)3-8(2,6)7/h4H,3H2,1-2H3
InChIKeyJGTZDJKLRCDILF-UHFFFAOYSA-N
MW201.08 g/mol
LogP0.81
Rot. Bonds2

About 2-bromo-1-methylsulfonylpropane

2-bromo-1-methylsulfonylpropane (PubChem CID 59937900) has the molecular formula C4H9BrO2S and a molecular weight of 201.08 g/mol. Its IUPAC name is 2-bromo-1-methylsulfonylpropane.

Molecular Properties

Compound Name2-bromo-1-methylsulfonylpropane
PubChem CID59937900
Molecular FormulaC4H9BrO2S
Molecular Weight201.08 g/mol
Exact Mass199.95
IUPAC Name2-bromo-1-methylsulfonylpropane
SMILESCC(Br)CS(C)(=O)=O
InChIInChI=1S/C4H9BrO2S/c1-4(5)3-8(2,6)7/h4H,3H2,1-2H3
InChIKeyJGTZDJKLRCDILF-UHFFFAOYSA-N
XLogP0.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.08
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-1-methylsulfonylpropane?
The IUPAC name of 2-bromo-1-methylsulfonylpropane (CID 59937900) is 2-bromo-1-methylsulfonylpropane.
What is the SMILES notation for 2-bromo-1-methylsulfonylpropane?
The canonical SMILES for 2-bromo-1-methylsulfonylpropane is CC(Br)CS(C)(=O)=O.
What is the InChIKey of 2-bromo-1-methylsulfonylpropane?
The InChIKey is JGTZDJKLRCDILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrO2S/c1-4(5)3-8(2,6)7/h4H,3H2,1-2H3.
What are the key properties of 2-bromo-1-methylsulfonylpropane?
2-bromo-1-methylsulfonylpropane has a molecular weight of 201.08 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methylsulfonylpropane is sourced from PubChem (CID 59937900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).