1-(5-bromo-1,2,4-thiadiazol-3-yl)propan-2-one

C5H5BrN2OS — CID 82392545

IUPAC1-(5-bromo-1,2,4-thiadiazol-3-yl)propan-2-one
SMILESCC(=O)Cc1nsc(Br)n1
InChIInChI=1S/C5H5BrN2OS/c1-3(9)2-4-7-5(6)10-8-4/h2H2,1H3
InChIKeyBFUBLYFNPUNYPZ-UHFFFAOYSA-N
MW221.08 g/mol
LogP1.43
Rot. Bonds2

About 1-(5-bromo-1,2,4-thiadiazol-3-yl)propan-2-one

1-(5-bromo-1,2,4-thiadiazol-3-yl)propan-2-one (PubChem CID 82392545) has the molecular formula C5H5BrN2OS and a molecular weight of 221.08 g/mol. Its IUPAC name is 1-(5-bromo-1,2,4-thiadiazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-bromo-1,2,4-thiadiazol-3-yl)propan-2-one
PubChem CID82392545
Molecular FormulaC5H5BrN2OS
Molecular Weight221.08 g/mol
Exact Mass219.93
IUPAC Name1-(5-bromo-1,2,4-thiadiazol-3-yl)propan-2-one
SMILESCC(=O)Cc1nsc(Br)n1
InChIInChI=1S/C5H5BrN2OS/c1-3(9)2-4-7-5(6)10-8-4/h2H2,1H3
InChIKeyBFUBLYFNPUNYPZ-UHFFFAOYSA-N
XLogP1.43
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.08
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,2,4-thiadiazol-3-yl)propan-2-one?
The IUPAC name of 1-(5-bromo-1,2,4-thiadiazol-3-yl)propan-2-one (CID 82392545) is 1-(5-bromo-1,2,4-thiadiazol-3-yl)propan-2-one.
What is the SMILES notation for 1-(5-bromo-1,2,4-thiadiazol-3-yl)propan-2-one?
The canonical SMILES for 1-(5-bromo-1,2,4-thiadiazol-3-yl)propan-2-one is CC(=O)Cc1nsc(Br)n1.
What is the InChIKey of 1-(5-bromo-1,2,4-thiadiazol-3-yl)propan-2-one?
The InChIKey is BFUBLYFNPUNYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2OS/c1-3(9)2-4-7-5(6)10-8-4/h2H2,1H3.
What are the key properties of 1-(5-bromo-1,2,4-thiadiazol-3-yl)propan-2-one?
1-(5-bromo-1,2,4-thiadiazol-3-yl)propan-2-one has a molecular weight of 221.08 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,2,4-thiadiazol-3-yl)propan-2-one is sourced from PubChem (CID 82392545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).