1-bromo-3-(2-methoxyethylsulfonyl)propane

C6H13BrO3S — CID 43445962

IUPAC1-bromo-3-(2-methoxyethylsulfonyl)propane
SMILESCOCCS(=O)(=O)CCCBr
InChIInChI=1S/C6H13BrO3S/c1-10-4-6-11(8,9)5-2-3-7/h2-6H2,1H3
InChIKeyPXDYKWORINBEHV-UHFFFAOYSA-N
MW245.14 g/mol
LogP0.83
Rot. Bonds6

About 1-bromo-3-(2-methoxyethylsulfonyl)propane

1-bromo-3-(2-methoxyethylsulfonyl)propane (PubChem CID 43445962) has the molecular formula C6H13BrO3S and a molecular weight of 245.14 g/mol. Its IUPAC name is 1-bromo-3-(2-methoxyethylsulfonyl)propane.

Molecular Properties

Compound Name1-bromo-3-(2-methoxyethylsulfonyl)propane
PubChem CID43445962
Molecular FormulaC6H13BrO3S
Molecular Weight245.14 g/mol
Exact Mass243.98
IUPAC Name1-bromo-3-(2-methoxyethylsulfonyl)propane
SMILESCOCCS(=O)(=O)CCCBr
InChIInChI=1S/C6H13BrO3S/c1-10-4-6-11(8,9)5-2-3-7/h2-6H2,1H3
InChIKeyPXDYKWORINBEHV-UHFFFAOYSA-N
XLogP0.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 50.83
H-Bond Donors ≤ 50
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 1-bromo-3-(2-methoxyethylsulfonyl)propane?
The IUPAC name of 1-bromo-3-(2-methoxyethylsulfonyl)propane (CID 43445962) is 1-bromo-3-(2-methoxyethylsulfonyl)propane.
What is the SMILES notation for 1-bromo-3-(2-methoxyethylsulfonyl)propane?
The canonical SMILES for 1-bromo-3-(2-methoxyethylsulfonyl)propane is COCCS(=O)(=O)CCCBr.
What is the InChIKey of 1-bromo-3-(2-methoxyethylsulfonyl)propane?
The InChIKey is PXDYKWORINBEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO3S/c1-10-4-6-11(8,9)5-2-3-7/h2-6H2,1H3.
What are the key properties of 1-bromo-3-(2-methoxyethylsulfonyl)propane?
1-bromo-3-(2-methoxyethylsulfonyl)propane has a molecular weight of 245.14 g/mol, XLogP of 0.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-methoxyethylsulfonyl)propane is sourced from PubChem (CID 43445962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).