3-bromo-5-tert-butyl-1,2,4-thiadiazole

C6H9BrN2S — CID 84686367

IUPAC3-bromo-5-tert-butyl-1,2,4-thiadiazole
SMILESCC(C)(C)c1nc(Br)ns1
InChIInChI=1S/C6H9BrN2S/c1-6(2,3)4-8-5(7)9-10-4/h1-3H3
InChIKeyZVMVDLRQPJWAEI-UHFFFAOYSA-N
MW221.12 g/mol
LogP2.60
Rot. Bonds

About 3-bromo-5-tert-butyl-1,2,4-thiadiazole

3-bromo-5-tert-butyl-1,2,4-thiadiazole (PubChem CID 84686367) has the molecular formula C6H9BrN2S and a molecular weight of 221.12 g/mol. Its IUPAC name is 3-bromo-5-tert-butyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-bromo-5-tert-butyl-1,2,4-thiadiazole
PubChem CID84686367
Molecular FormulaC6H9BrN2S
Molecular Weight221.12 g/mol
Exact Mass219.97
IUPAC Name3-bromo-5-tert-butyl-1,2,4-thiadiazole
SMILESCC(C)(C)c1nc(Br)ns1
InChIInChI=1S/C6H9BrN2S/c1-6(2,3)4-8-5(7)9-10-4/h1-3H3
InChIKeyZVMVDLRQPJWAEI-UHFFFAOYSA-N
XLogP2.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.12
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-tert-butyl-1,2,4-thiadiazole?
The IUPAC name of 3-bromo-5-tert-butyl-1,2,4-thiadiazole (CID 84686367) is 3-bromo-5-tert-butyl-1,2,4-thiadiazole.
What is the SMILES notation for 3-bromo-5-tert-butyl-1,2,4-thiadiazole?
The canonical SMILES for 3-bromo-5-tert-butyl-1,2,4-thiadiazole is CC(C)(C)c1nc(Br)ns1.
What is the InChIKey of 3-bromo-5-tert-butyl-1,2,4-thiadiazole?
The InChIKey is ZVMVDLRQPJWAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2S/c1-6(2,3)4-8-5(7)9-10-4/h1-3H3.
What are the key properties of 3-bromo-5-tert-butyl-1,2,4-thiadiazole?
3-bromo-5-tert-butyl-1,2,4-thiadiazole has a molecular weight of 221.12 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-tert-butyl-1,2,4-thiadiazole is sourced from PubChem (CID 84686367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).