1,2-dibromo-3-methylsulfonylpropane

C4H8Br2O2S — CID 12817184

IUPAC1,2-dibromo-3-methylsulfonylpropane
SMILESCS(=O)(=O)CC(Br)CBr
InChIInChI=1S/C4H8Br2O2S/c1-9(7,8)3-4(6)2-5/h4H,2-3H2,1H3
InChIKeyMISSFUCTSWDAMC-UHFFFAOYSA-N
MW279.98 g/mol
LogP1.19
Rot. Bonds3

About 1,2-dibromo-3-methylsulfonylpropane

1,2-dibromo-3-methylsulfonylpropane (PubChem CID 12817184) has the molecular formula C4H8Br2O2S and a molecular weight of 279.98 g/mol. Its IUPAC name is 1,2-dibromo-3-methylsulfonylpropane.

Molecular Properties

Compound Name1,2-dibromo-3-methylsulfonylpropane
PubChem CID12817184
Molecular FormulaC4H8Br2O2S
Molecular Weight279.98 g/mol
Exact Mass277.86
IUPAC Name1,2-dibromo-3-methylsulfonylpropane
SMILESCS(=O)(=O)CC(Br)CBr
InChIInChI=1S/C4H8Br2O2S/c1-9(7,8)3-4(6)2-5/h4H,2-3H2,1H3
InChIKeyMISSFUCTSWDAMC-UHFFFAOYSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.98
LogP ≤ 51.19
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 1,2-dibromo-3-methylsulfonylpropane?
The IUPAC name of 1,2-dibromo-3-methylsulfonylpropane (CID 12817184) is 1,2-dibromo-3-methylsulfonylpropane.
What is the SMILES notation for 1,2-dibromo-3-methylsulfonylpropane?
The canonical SMILES for 1,2-dibromo-3-methylsulfonylpropane is CS(=O)(=O)CC(Br)CBr.
What is the InChIKey of 1,2-dibromo-3-methylsulfonylpropane?
The InChIKey is MISSFUCTSWDAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Br2O2S/c1-9(7,8)3-4(6)2-5/h4H,2-3H2,1H3.
What are the key properties of 1,2-dibromo-3-methylsulfonylpropane?
1,2-dibromo-3-methylsulfonylpropane has a molecular weight of 279.98 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-3-methylsulfonylpropane is sourced from PubChem (CID 12817184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).