1-bromoethyl(oxo)sulfanium

C2H4BrOS+ — CID 174695129

IUPAC1-bromoethyl(oxo)sulfanium
SMILESCC(Br)[S+]=O
InChIInChI=1S/C2H4BrOS/c1-2(3)5-4/h2H,1H3/q+1
InChIKeyWAYRUFHWZBNFGZ-UHFFFAOYSA-N
MW156.02 g/mol
LogP1.16
Rot. Bonds1

About 1-bromoethyl(oxo)sulfanium

1-bromoethyl(oxo)sulfanium (PubChem CID 174695129) has the molecular formula C2H4BrOS+ and a molecular weight of 156.02 g/mol. Its IUPAC name is 1-bromoethyl(oxo)sulfanium.

Molecular Properties

Compound Name1-bromoethyl(oxo)sulfanium
PubChem CID174695129
Molecular FormulaC2H4BrOS+
Molecular Weight156.02 g/mol
Exact Mass154.92
IUPAC Name1-bromoethyl(oxo)sulfanium
SMILESCC(Br)[S+]=O
InChIInChI=1S/C2H4BrOS/c1-2(3)5-4/h2H,1H3/q+1
InChIKeyWAYRUFHWZBNFGZ-UHFFFAOYSA-N
XLogP1.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.02
LogP ≤ 51.16
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 1-bromoethyl(oxo)sulfanium?
The IUPAC name of 1-bromoethyl(oxo)sulfanium (CID 174695129) is 1-bromoethyl(oxo)sulfanium.
What is the SMILES notation for 1-bromoethyl(oxo)sulfanium?
The canonical SMILES for 1-bromoethyl(oxo)sulfanium is CC(Br)[S+]=O.
What is the InChIKey of 1-bromoethyl(oxo)sulfanium?
The InChIKey is WAYRUFHWZBNFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4BrOS/c1-2(3)5-4/h2H,1H3/q+1.
What are the key properties of 1-bromoethyl(oxo)sulfanium?
1-bromoethyl(oxo)sulfanium has a molecular weight of 156.02 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoethyl(oxo)sulfanium is sourced from PubChem (CID 174695129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).