1-bromo-2-ethylsulfinylethane

C4H9BrOS — CID 21496505

IUPAC1-bromo-2-ethylsulfinylethane
SMILESCCS(=O)CCBr
InChIInChI=1S/C4H9BrOS/c1-2-7(6)4-3-5/h2-4H2,1H3
InChIKeyXNZCRRCSKWHTNV-UHFFFAOYSA-N
MW185.09 g/mol
LogP1.15
Rot. Bonds3

About 1-bromo-2-ethylsulfinylethane

1-bromo-2-ethylsulfinylethane (PubChem CID 21496505) has the molecular formula C4H9BrOS and a molecular weight of 185.09 g/mol. Its IUPAC name is 1-bromo-2-ethylsulfinylethane.

Molecular Properties

Compound Name1-bromo-2-ethylsulfinylethane
PubChem CID21496505
Molecular FormulaC4H9BrOS
Molecular Weight185.09 g/mol
Exact Mass183.96
IUPAC Name1-bromo-2-ethylsulfinylethane
SMILESCCS(=O)CCBr
InChIInChI=1S/C4H9BrOS/c1-2-7(6)4-3-5/h2-4H2,1H3
InChIKeyXNZCRRCSKWHTNV-UHFFFAOYSA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.09
LogP ≤ 51.15
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-2-ethylsulfinylethane?
The IUPAC name of 1-bromo-2-ethylsulfinylethane (CID 21496505) is 1-bromo-2-ethylsulfinylethane.
What is the SMILES notation for 1-bromo-2-ethylsulfinylethane?
The canonical SMILES for 1-bromo-2-ethylsulfinylethane is CCS(=O)CCBr.
What is the InChIKey of 1-bromo-2-ethylsulfinylethane?
The InChIKey is XNZCRRCSKWHTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrOS/c1-2-7(6)4-3-5/h2-4H2,1H3.
What are the key properties of 1-bromo-2-ethylsulfinylethane?
1-bromo-2-ethylsulfinylethane has a molecular weight of 185.09 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-ethylsulfinylethane is sourced from PubChem (CID 21496505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).