1-bromo-3-methylsulfonylpropane

C4H9BrO2S — CID 51892082

IUPAC1-bromo-3-methylsulfonylpropane
SMILESCS(=O)(=O)CCCBr
InChIInChI=1S/C4H9BrO2S/c1-8(6,7)4-2-3-5/h2-4H2,1H3
InChIKeyBNECODFCHDCLDN-UHFFFAOYSA-N
MW201.08 g/mol
LogP0.82
Rot. Bonds3

About 1-bromo-3-methylsulfonylpropane

1-bromo-3-methylsulfonylpropane (PubChem CID 51892082) has the molecular formula C4H9BrO2S and a molecular weight of 201.08 g/mol. Its IUPAC name is 1-bromo-3-methylsulfonylpropane.

Molecular Properties

Compound Name1-bromo-3-methylsulfonylpropane
PubChem CID51892082
Molecular FormulaC4H9BrO2S
Molecular Weight201.08 g/mol
Exact Mass199.95
IUPAC Name1-bromo-3-methylsulfonylpropane
SMILESCS(=O)(=O)CCCBr
InChIInChI=1S/C4H9BrO2S/c1-8(6,7)4-2-3-5/h2-4H2,1H3
InChIKeyBNECODFCHDCLDN-UHFFFAOYSA-N
XLogP0.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.08
LogP ≤ 50.82
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 1-bromo-3-methylsulfonylpropane?
The IUPAC name of 1-bromo-3-methylsulfonylpropane (CID 51892082) is 1-bromo-3-methylsulfonylpropane.
What is the SMILES notation for 1-bromo-3-methylsulfonylpropane?
The canonical SMILES for 1-bromo-3-methylsulfonylpropane is CS(=O)(=O)CCCBr.
What is the InChIKey of 1-bromo-3-methylsulfonylpropane?
The InChIKey is BNECODFCHDCLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrO2S/c1-8(6,7)4-2-3-5/h2-4H2,1H3.
What are the key properties of 1-bromo-3-methylsulfonylpropane?
1-bromo-3-methylsulfonylpropane has a molecular weight of 201.08 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylsulfonylpropane is sourced from PubChem (CID 51892082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).