2-bromoethyl(oxo)sulfanium

C2H4BrOS+ — CID 174405428

IUPAC2-bromoethyl(oxo)sulfanium
SMILESO=[S+]CCBr
InChIInChI=1S/C2H4BrOS/c3-1-2-5-4/h1-2H2/q+1
InChIKeyKJMUQCRQLHHFPJ-UHFFFAOYSA-N
MW156.02 g/mol
LogP0.81
Rot. Bonds2

About 2-bromoethyl(oxo)sulfanium

2-bromoethyl(oxo)sulfanium (PubChem CID 174405428) has the molecular formula C2H4BrOS+ and a molecular weight of 156.02 g/mol. Its IUPAC name is 2-bromoethyl(oxo)sulfanium.

Molecular Properties

Compound Name2-bromoethyl(oxo)sulfanium
PubChem CID174405428
Molecular FormulaC2H4BrOS+
Molecular Weight156.02 g/mol
Exact Mass154.92
IUPAC Name2-bromoethyl(oxo)sulfanium
SMILESO=[S+]CCBr
InChIInChI=1S/C2H4BrOS/c3-1-2-5-4/h1-2H2/q+1
InChIKeyKJMUQCRQLHHFPJ-UHFFFAOYSA-N
XLogP0.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.02
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl(oxo)sulfanium?
The IUPAC name of 2-bromoethyl(oxo)sulfanium (CID 174405428) is 2-bromoethyl(oxo)sulfanium.
What is the SMILES notation for 2-bromoethyl(oxo)sulfanium?
The canonical SMILES for 2-bromoethyl(oxo)sulfanium is O=[S+]CCBr.
What is the InChIKey of 2-bromoethyl(oxo)sulfanium?
The InChIKey is KJMUQCRQLHHFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4BrOS/c3-1-2-5-4/h1-2H2/q+1.
What are the key properties of 2-bromoethyl(oxo)sulfanium?
2-bromoethyl(oxo)sulfanium has a molecular weight of 156.02 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl(oxo)sulfanium is sourced from PubChem (CID 174405428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).