1-bromo-4-methylsulfonylbutane

C5H11BrO2S — CID 54379860

IUPAC1-bromo-4-methylsulfonylbutane
SMILESCS(=O)(=O)CCCCBr
InChIInChI=1S/C5H11BrO2S/c1-9(7,8)5-3-2-4-6/h2-5H2,1H3
InChIKeyUZDQBYJJIOXWMS-UHFFFAOYSA-N
MW215.11 g/mol
LogP1.21
Rot. Bonds4

About 1-bromo-4-methylsulfonylbutane

1-bromo-4-methylsulfonylbutane (PubChem CID 54379860) has the molecular formula C5H11BrO2S and a molecular weight of 215.11 g/mol. Its IUPAC name is 1-bromo-4-methylsulfonylbutane.

Molecular Properties

Compound Name1-bromo-4-methylsulfonylbutane
PubChem CID54379860
Molecular FormulaC5H11BrO2S
Molecular Weight215.11 g/mol
Exact Mass213.97
IUPAC Name1-bromo-4-methylsulfonylbutane
SMILESCS(=O)(=O)CCCCBr
InChIInChI=1S/C5H11BrO2S/c1-9(7,8)5-3-2-4-6/h2-5H2,1H3
InChIKeyUZDQBYJJIOXWMS-UHFFFAOYSA-N
XLogP1.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.11
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylsulfonylbutane?
The IUPAC name of 1-bromo-4-methylsulfonylbutane (CID 54379860) is 1-bromo-4-methylsulfonylbutane.
What is the SMILES notation for 1-bromo-4-methylsulfonylbutane?
The canonical SMILES for 1-bromo-4-methylsulfonylbutane is CS(=O)(=O)CCCCBr.
What is the InChIKey of 1-bromo-4-methylsulfonylbutane?
The InChIKey is UZDQBYJJIOXWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrO2S/c1-9(7,8)5-3-2-4-6/h2-5H2,1H3.
What are the key properties of 1-bromo-4-methylsulfonylbutane?
1-bromo-4-methylsulfonylbutane has a molecular weight of 215.11 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylsulfonylbutane is sourced from PubChem (CID 54379860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).