4-bromo-2-(bromomethyl)-1,3-thiazole

C4H3Br2NS — CID 59591444

IUPAC4-bromo-2-(bromomethyl)-1,3-thiazole
SMILESBrCc1nc(Br)cs1
InChIInChI=1S/C4H3Br2NS/c5-1-4-7-3(6)2-8-4/h2H,1H2
InChIKeyFSYGAHNNOFHTHA-UHFFFAOYSA-N
MW256.95 g/mol
LogP2.80
Rot. Bonds1

About 4-bromo-2-(bromomethyl)-1,3-thiazole

4-bromo-2-(bromomethyl)-1,3-thiazole (PubChem CID 59591444) has the molecular formula C4H3Br2NS and a molecular weight of 256.95 g/mol. Its IUPAC name is 4-bromo-2-(bromomethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-2-(bromomethyl)-1,3-thiazole
PubChem CID59591444
Molecular FormulaC4H3Br2NS
Molecular Weight256.95 g/mol
Exact Mass254.84
IUPAC Name4-bromo-2-(bromomethyl)-1,3-thiazole
SMILESBrCc1nc(Br)cs1
InChIInChI=1S/C4H3Br2NS/c5-1-4-7-3(6)2-8-4/h2H,1H2
InChIKeyFSYGAHNNOFHTHA-UHFFFAOYSA-N
XLogP2.80
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.95
LogP ≤ 52.80
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 4-bromo-2-(bromomethyl)-1,3-thiazole?
The IUPAC name of 4-bromo-2-(bromomethyl)-1,3-thiazole (CID 59591444) is 4-bromo-2-(bromomethyl)-1,3-thiazole.
What is the SMILES notation for 4-bromo-2-(bromomethyl)-1,3-thiazole?
The canonical SMILES for 4-bromo-2-(bromomethyl)-1,3-thiazole is BrCc1nc(Br)cs1.
What is the InChIKey of 4-bromo-2-(bromomethyl)-1,3-thiazole?
The InChIKey is FSYGAHNNOFHTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Br2NS/c5-1-4-7-3(6)2-8-4/h2H,1H2.
What are the key properties of 4-bromo-2-(bromomethyl)-1,3-thiazole?
4-bromo-2-(bromomethyl)-1,3-thiazole has a molecular weight of 256.95 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(bromomethyl)-1,3-thiazole is sourced from PubChem (CID 59591444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).