4-(bromomethyl)-5-chlorothiadiazole

C3H2BrClN2S — CID 81229740

IUPAC4-(bromomethyl)-5-chlorothiadiazole
SMILESClc1snnc1CBr
InChIInChI=1S/C3H2BrClN2S/c4-1-2-3(5)8-7-6-2/h1H2
InChIKeyGQADAHIKAVVWMA-UHFFFAOYSA-N
MW213.49 g/mol
LogP2.09
Rot. Bonds1

About 4-(bromomethyl)-5-chlorothiadiazole

4-(bromomethyl)-5-chlorothiadiazole (PubChem CID 81229740) has the molecular formula C3H2BrClN2S and a molecular weight of 213.49 g/mol. Its IUPAC name is 4-(bromomethyl)-5-chlorothiadiazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-chlorothiadiazole
PubChem CID81229740
Molecular FormulaC3H2BrClN2S
Molecular Weight213.49 g/mol
Exact Mass211.88
IUPAC Name4-(bromomethyl)-5-chlorothiadiazole
SMILESClc1snnc1CBr
InChIInChI=1S/C3H2BrClN2S/c4-1-2-3(5)8-7-6-2/h1H2
InChIKeyGQADAHIKAVVWMA-UHFFFAOYSA-N
XLogP2.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.49
LogP ≤ 52.09
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 4-(bromomethyl)-5-chlorothiadiazole?
The IUPAC name of 4-(bromomethyl)-5-chlorothiadiazole (CID 81229740) is 4-(bromomethyl)-5-chlorothiadiazole.
What is the SMILES notation for 4-(bromomethyl)-5-chlorothiadiazole?
The canonical SMILES for 4-(bromomethyl)-5-chlorothiadiazole is Clc1snnc1CBr.
What is the InChIKey of 4-(bromomethyl)-5-chlorothiadiazole?
The InChIKey is GQADAHIKAVVWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrClN2S/c4-1-2-3(5)8-7-6-2/h1H2.
What are the key properties of 4-(bromomethyl)-5-chlorothiadiazole?
4-(bromomethyl)-5-chlorothiadiazole has a molecular weight of 213.49 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-chlorothiadiazole is sourced from PubChem (CID 81229740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).