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

C4H5BrN2OS — CID 83884227

IUPAC5-bromo-3-(methoxymethyl)-1,2,4-thiadiazole
SMILESCOCc1nsc(Br)n1
InChIInChI=1S/C4H5BrN2OS/c1-8-2-3-6-4(5)9-7-3/h2H2,1H3
InChIKeyXTKQVUAXPXRAIT-UHFFFAOYSA-N
MW209.07 g/mol
LogP1.45
Rot. Bonds2

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

5-bromo-3-(methoxymethyl)-1,2,4-thiadiazole (PubChem CID 83884227) has the molecular formula C4H5BrN2OS and a molecular weight of 209.07 g/mol. Its IUPAC name is 5-bromo-3-(methoxymethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(methoxymethyl)-1,2,4-thiadiazole
PubChem CID83884227
Molecular FormulaC4H5BrN2OS
Molecular Weight209.07 g/mol
Exact Mass207.93
IUPAC Name5-bromo-3-(methoxymethyl)-1,2,4-thiadiazole
SMILESCOCc1nsc(Br)n1
InChIInChI=1S/C4H5BrN2OS/c1-8-2-3-6-4(5)9-7-3/h2H2,1H3
InChIKeyXTKQVUAXPXRAIT-UHFFFAOYSA-N
XLogP1.45
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.07
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(methoxymethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(methoxymethyl)-1,2,4-thiadiazole (CID 83884227) is 5-bromo-3-(methoxymethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(methoxymethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(methoxymethyl)-1,2,4-thiadiazole is COCc1nsc(Br)n1.
What is the InChIKey of 5-bromo-3-(methoxymethyl)-1,2,4-thiadiazole?
The InChIKey is XTKQVUAXPXRAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrN2OS/c1-8-2-3-6-4(5)9-7-3/h2H2,1H3.
What are the key properties of 5-bromo-3-(methoxymethyl)-1,2,4-thiadiazole?
5-bromo-3-(methoxymethyl)-1,2,4-thiadiazole has a molecular weight of 209.07 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(methoxymethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 83884227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).