1-bromo-1-methylsulfonylethane

C3H7BrO2S — CID 87262081

IUPAC1-bromo-1-methylsulfonylethane
SMILESCC(Br)S(C)(=O)=O
InChIInChI=1S/C3H7BrO2S/c1-3(4)7(2,5)6/h3H,1-2H3
InChIKeyURUIXJYQCHLLMW-UHFFFAOYSA-N
MW187.06 g/mol
LogP0.77
Rot. Bonds1

About 1-bromo-1-methylsulfonylethane

1-bromo-1-methylsulfonylethane (PubChem CID 87262081) has the molecular formula C3H7BrO2S and a molecular weight of 187.06 g/mol. Its IUPAC name is 1-bromo-1-methylsulfonylethane.

Molecular Properties

Compound Name1-bromo-1-methylsulfonylethane
PubChem CID87262081
Molecular FormulaC3H7BrO2S
Molecular Weight187.06 g/mol
Exact Mass185.94
IUPAC Name1-bromo-1-methylsulfonylethane
SMILESCC(Br)S(C)(=O)=O
InChIInChI=1S/C3H7BrO2S/c1-3(4)7(2,5)6/h3H,1-2H3
InChIKeyURUIXJYQCHLLMW-UHFFFAOYSA-N
XLogP0.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.06
LogP ≤ 50.77
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-bromo-1-methylsulfonylethane?
The IUPAC name of 1-bromo-1-methylsulfonylethane (CID 87262081) is 1-bromo-1-methylsulfonylethane.
What is the SMILES notation for 1-bromo-1-methylsulfonylethane?
The canonical SMILES for 1-bromo-1-methylsulfonylethane is CC(Br)S(C)(=O)=O.
What is the InChIKey of 1-bromo-1-methylsulfonylethane?
The InChIKey is URUIXJYQCHLLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7BrO2S/c1-3(4)7(2,5)6/h3H,1-2H3.
What are the key properties of 1-bromo-1-methylsulfonylethane?
1-bromo-1-methylsulfonylethane has a molecular weight of 187.06 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-methylsulfonylethane is sourced from PubChem (CID 87262081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).