3-(2-bromoethyl)-1,3-thiazol-2-one

C5H6BrNOS — CID 63312834

IUPAC3-(2-bromoethyl)-1,3-thiazol-2-one
SMILESO=c1sccn1CCBr
InChIInChI=1S/C5H6BrNOS/c6-1-2-7-3-4-9-5(7)8/h3-4H,1-2H2
InChIKeyIHEBRNLNLNVEQO-UHFFFAOYSA-N
MW208.08 g/mol
LogP1.30
Rot. Bonds2

About 3-(2-bromoethyl)-1,3-thiazol-2-one

3-(2-bromoethyl)-1,3-thiazol-2-one (PubChem CID 63312834) has the molecular formula C5H6BrNOS and a molecular weight of 208.08 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(2-bromoethyl)-1,3-thiazol-2-one
PubChem CID63312834
Molecular FormulaC5H6BrNOS
Molecular Weight208.08 g/mol
Exact Mass206.94
IUPAC Name3-(2-bromoethyl)-1,3-thiazol-2-one
SMILESO=c1sccn1CCBr
InChIInChI=1S/C5H6BrNOS/c6-1-2-7-3-4-9-5(7)8/h3-4H,1-2H2
InChIKeyIHEBRNLNLNVEQO-UHFFFAOYSA-N
XLogP1.30
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.08
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(2-bromoethyl)-1,3-thiazol-2-one?
The IUPAC name of 3-(2-bromoethyl)-1,3-thiazol-2-one (CID 63312834) is 3-(2-bromoethyl)-1,3-thiazol-2-one.
What is the SMILES notation for 3-(2-bromoethyl)-1,3-thiazol-2-one?
The canonical SMILES for 3-(2-bromoethyl)-1,3-thiazol-2-one is O=c1sccn1CCBr.
What is the InChIKey of 3-(2-bromoethyl)-1,3-thiazol-2-one?
The InChIKey is IHEBRNLNLNVEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrNOS/c6-1-2-7-3-4-9-5(7)8/h3-4H,1-2H2.
What are the key properties of 3-(2-bromoethyl)-1,3-thiazol-2-one?
3-(2-bromoethyl)-1,3-thiazol-2-one has a molecular weight of 208.08 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1,3-thiazol-2-one is sourced from PubChem (CID 63312834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).