3-(1-bromoethyl)-5-chloro-1,2-thiazole

C5H5BrClNS — CID 21319261

IUPAC3-(1-bromoethyl)-5-chloro-1,2-thiazole
SMILESCC(Br)c1cc(Cl)sn1
InChIInChI=1S/C5H5BrClNS/c1-3(6)4-2-5(7)9-8-4/h2-3H,1H3
InChIKeyNYOBSZLHSQGAEW-UHFFFAOYSA-N
MW226.53 g/mol
LogP3.25
Rot. Bonds1

About 3-(1-bromoethyl)-5-chloro-1,2-thiazole

3-(1-bromoethyl)-5-chloro-1,2-thiazole (PubChem CID 21319261) has the molecular formula C5H5BrClNS and a molecular weight of 226.53 g/mol. Its IUPAC name is 3-(1-bromoethyl)-5-chloro-1,2-thiazole.

Molecular Properties

Compound Name3-(1-bromoethyl)-5-chloro-1,2-thiazole
PubChem CID21319261
Molecular FormulaC5H5BrClNS
Molecular Weight226.53 g/mol
Exact Mass224.90
IUPAC Name3-(1-bromoethyl)-5-chloro-1,2-thiazole
SMILESCC(Br)c1cc(Cl)sn1
InChIInChI=1S/C5H5BrClNS/c1-3(6)4-2-5(7)9-8-4/h2-3H,1H3
InChIKeyNYOBSZLHSQGAEW-UHFFFAOYSA-N
XLogP3.25
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.53
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(1-Bromoethyl)-1,2-thiazole
CID 20550122
3-(Bromomethyl)-5-chloro-1,2-thiazole
CID 20557627
3-(2-Bromoethyl)-5-chloro-1,2-thiazole
CID 53639028
3-Butyl-5-chloro-1,2-thiazole
CID 170101328
5-Chloro-3-ethyl-1,2-thiazole
CID 83905016
5-Chloro-3-propan-2-yl-1,2-thiazole
CID 83905387

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromoethyl)-5-chloro-1,2-thiazole?
The IUPAC name of 3-(1-bromoethyl)-5-chloro-1,2-thiazole (CID 21319261) is 3-(1-bromoethyl)-5-chloro-1,2-thiazole.
What is the SMILES notation for 3-(1-bromoethyl)-5-chloro-1,2-thiazole?
The canonical SMILES for 3-(1-bromoethyl)-5-chloro-1,2-thiazole is CC(Br)c1cc(Cl)sn1.
What is the InChIKey of 3-(1-bromoethyl)-5-chloro-1,2-thiazole?
The InChIKey is NYOBSZLHSQGAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrClNS/c1-3(6)4-2-5(7)9-8-4/h2-3H,1H3.
What are the key properties of 3-(1-bromoethyl)-5-chloro-1,2-thiazole?
3-(1-bromoethyl)-5-chloro-1,2-thiazole has a molecular weight of 226.53 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethyl)-5-chloro-1,2-thiazole is sourced from PubChem (CID 21319261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).