5-bromo-3-(chloromethyl)-1,2,4-thiadiazole

C3H2BrClN2S — CID 131523029

IUPAC5-bromo-3-(chloromethyl)-1,2,4-thiadiazole
SMILESClCc1nsc(Br)n1
InChIInChI=1S/C3H2BrClN2S/c4-3-6-2(1-5)7-8-3/h1H2
InChIKeyMMLDEYUTPKHBBY-UHFFFAOYSA-N
MW213.49 g/mol
LogP2.04
Rot. Bonds1

About 5-bromo-3-(chloromethyl)-1,2,4-thiadiazole

5-bromo-3-(chloromethyl)-1,2,4-thiadiazole (PubChem CID 131523029) has the molecular formula C3H2BrClN2S and a molecular weight of 213.49 g/mol. Its IUPAC name is 5-bromo-3-(chloromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(chloromethyl)-1,2,4-thiadiazole
PubChem CID131523029
Molecular FormulaC3H2BrClN2S
Molecular Weight213.49 g/mol
Exact Mass211.88
IUPAC Name5-bromo-3-(chloromethyl)-1,2,4-thiadiazole
SMILESClCc1nsc(Br)n1
InChIInChI=1S/C3H2BrClN2S/c4-3-6-2(1-5)7-8-3/h1H2
InChIKeyMMLDEYUTPKHBBY-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
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 5-bromo-3-(chloromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(chloromethyl)-1,2,4-thiadiazole (CID 131523029) is 5-bromo-3-(chloromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(chloromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(chloromethyl)-1,2,4-thiadiazole is ClCc1nsc(Br)n1.
What is the InChIKey of 5-bromo-3-(chloromethyl)-1,2,4-thiadiazole?
The InChIKey is MMLDEYUTPKHBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrClN2S/c4-3-6-2(1-5)7-8-3/h1H2.
What are the key properties of 5-bromo-3-(chloromethyl)-1,2,4-thiadiazole?
5-bromo-3-(chloromethyl)-1,2,4-thiadiazole has a molecular weight of 213.49 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(chloromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 131523029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).