2-bromo-1-(4-methylthiadiazol-5-yl)ethanone;hydrobromide

C5H6Br2N2OS — CID 23003557

IUPAC2-bromo-1-(4-methylthiadiazol-5-yl)ethanone;hydrobromide
SMILESBr.Cc1nnsc1C(=O)CBr
InChIInChI=1S/C5H5BrN2OS.BrH/c1-3-5(4(9)2-6)10-8-7-3;/h2H2,1H3;1H
InChIKeyUGWQLLLBQNEVCL-UHFFFAOYSA-N
MW301.99 g/mol
LogP2.00
Rot. Bonds2

About 2-bromo-1-(4-methylthiadiazol-5-yl)ethanone;hydrobromide

2-bromo-1-(4-methylthiadiazol-5-yl)ethanone;hydrobromide (PubChem CID 23003557) has the molecular formula C5H6Br2N2OS and a molecular weight of 301.99 g/mol. Its IUPAC name is 2-bromo-1-(4-methylthiadiazol-5-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-bromo-1-(4-methylthiadiazol-5-yl)ethanone;hydrobromide
PubChem CID23003557
Molecular FormulaC5H6Br2N2OS
Molecular Weight301.99 g/mol
Exact Mass299.86
IUPAC Name2-bromo-1-(4-methylthiadiazol-5-yl)ethanone;hydrobromide
SMILESBr.Cc1nnsc1C(=O)CBr
InChIInChI=1S/C5H5BrN2OS.BrH/c1-3-5(4(9)2-6)10-8-7-3;/h2H2,1H3;1H
InChIKeyUGWQLLLBQNEVCL-UHFFFAOYSA-N
XLogP2.00
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.99
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-bromo-1-(4-methylthiadiazol-5-yl)ethanone;hydrobromide?
The IUPAC name of 2-bromo-1-(4-methylthiadiazol-5-yl)ethanone;hydrobromide (CID 23003557) is 2-bromo-1-(4-methylthiadiazol-5-yl)ethanone;hydrobromide.
What is the SMILES notation for 2-bromo-1-(4-methylthiadiazol-5-yl)ethanone;hydrobromide?
The canonical SMILES for 2-bromo-1-(4-methylthiadiazol-5-yl)ethanone;hydrobromide is Br.Cc1nnsc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(4-methylthiadiazol-5-yl)ethanone;hydrobromide?
The InChIKey is UGWQLLLBQNEVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2OS.BrH/c1-3-5(4(9)2-6)10-8-7-3;/h2H2,1H3;1H.
What are the key properties of 2-bromo-1-(4-methylthiadiazol-5-yl)ethanone;hydrobromide?
2-bromo-1-(4-methylthiadiazol-5-yl)ethanone;hydrobromide has a molecular weight of 301.99 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methylthiadiazol-5-yl)ethanone;hydrobromide is sourced from PubChem (CID 23003557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).