1-bromo-3-propylsulfonylpropane

C6H13BrO2S — CID 12518300

IUPAC1-bromo-3-propylsulfonylpropane
SMILESCCCS(=O)(=O)CCCBr
InChIInChI=1S/C6H13BrO2S/c1-2-5-10(8,9)6-3-4-7/h2-6H2,1H3
InChIKeyKUYSPBAZAAOWOF-UHFFFAOYSA-N
MW229.14 g/mol
LogP1.60
Rot. Bonds5

About 1-bromo-3-propylsulfonylpropane

1-bromo-3-propylsulfonylpropane (PubChem CID 12518300) has the molecular formula C6H13BrO2S and a molecular weight of 229.14 g/mol. Its IUPAC name is 1-bromo-3-propylsulfonylpropane.

Molecular Properties

Compound Name1-bromo-3-propylsulfonylpropane
PubChem CID12518300
Molecular FormulaC6H13BrO2S
Molecular Weight229.14 g/mol
Exact Mass227.98
IUPAC Name1-bromo-3-propylsulfonylpropane
SMILESCCCS(=O)(=O)CCCBr
InChIInChI=1S/C6H13BrO2S/c1-2-5-10(8,9)6-3-4-7/h2-6H2,1H3
InChIKeyKUYSPBAZAAOWOF-UHFFFAOYSA-N
XLogP1.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.14
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-bromo-3-propylsulfonylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-propylsulfonylpropane?
The IUPAC name of 1-bromo-3-propylsulfonylpropane (CID 12518300) is 1-bromo-3-propylsulfonylpropane.
What is the SMILES notation for 1-bromo-3-propylsulfonylpropane?
The canonical SMILES for 1-bromo-3-propylsulfonylpropane is CCCS(=O)(=O)CCCBr.
What is the InChIKey of 1-bromo-3-propylsulfonylpropane?
The InChIKey is KUYSPBAZAAOWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO2S/c1-2-5-10(8,9)6-3-4-7/h2-6H2,1H3.
What are the key properties of 1-bromo-3-propylsulfonylpropane?
1-bromo-3-propylsulfonylpropane has a molecular weight of 229.14 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-propylsulfonylpropane is sourced from PubChem (CID 12518300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).