1-bromo-1-ethylsulfinylethane

C4H9BrOS — CID 555949

IUPAC1-bromo-1-ethylsulfinylethane
SMILESCCS(=O)C(C)Br
InChIInChI=1S/C4H9BrOS/c1-3-7(6)4(2)5/h4H,3H2,1-2H3
InChIKeyPIPBTGNDJVYJGJ-UHFFFAOYSA-N
MW185.09 g/mol
LogP1.50
Rot. Bonds2

About 1-bromo-1-ethylsulfinylethane

1-bromo-1-ethylsulfinylethane (PubChem CID 555949) has the molecular formula C4H9BrOS and a molecular weight of 185.09 g/mol. Its IUPAC name is 1-bromo-1-ethylsulfinylethane.

Molecular Properties

Compound Name1-bromo-1-ethylsulfinylethane
PubChem CID555949
Molecular FormulaC4H9BrOS
Molecular Weight185.09 g/mol
Exact Mass183.96
IUPAC Name1-bromo-1-ethylsulfinylethane
SMILESCCS(=O)C(C)Br
InChIInChI=1S/C4H9BrOS/c1-3-7(6)4(2)5/h4H,3H2,1-2H3
InChIKeyPIPBTGNDJVYJGJ-UHFFFAOYSA-N
XLogP1.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.09
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ethylsulfinylethane?
The IUPAC name of 1-bromo-1-ethylsulfinylethane (CID 555949) is 1-bromo-1-ethylsulfinylethane.
What is the SMILES notation for 1-bromo-1-ethylsulfinylethane?
The canonical SMILES for 1-bromo-1-ethylsulfinylethane is CCS(=O)C(C)Br.
What is the InChIKey of 1-bromo-1-ethylsulfinylethane?
The InChIKey is PIPBTGNDJVYJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrOS/c1-3-7(6)4(2)5/h4H,3H2,1-2H3.
What are the key properties of 1-bromo-1-ethylsulfinylethane?
1-bromo-1-ethylsulfinylethane has a molecular weight of 185.09 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-ethylsulfinylethane is sourced from PubChem (CID 555949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).