2-(2-bromoethyl)-1,3,4-thiadiazole

C4H5BrN2S — CID 174744671

IUPAC2-(2-bromoethyl)-1,3,4-thiadiazole
SMILESBrCCc1nncs1
InChIInChI=1S/C4H5BrN2S/c5-2-1-4-7-6-3-8-4/h3H,1-2H2
InChIKeyMPLBFVIOXWUTBP-UHFFFAOYSA-N
MW193.07 g/mol
LogP1.48
Rot. Bonds2

About 2-(2-bromoethyl)-1,3,4-thiadiazole

2-(2-bromoethyl)-1,3,4-thiadiazole (PubChem CID 174744671) has the molecular formula C4H5BrN2S and a molecular weight of 193.07 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-bromoethyl)-1,3,4-thiadiazole
PubChem CID174744671
Molecular FormulaC4H5BrN2S
Molecular Weight193.07 g/mol
Exact Mass191.94
IUPAC Name2-(2-bromoethyl)-1,3,4-thiadiazole
SMILESBrCCc1nncs1
InChIInChI=1S/C4H5BrN2S/c5-2-1-4-7-6-3-8-4/h3H,1-2H2
InChIKeyMPLBFVIOXWUTBP-UHFFFAOYSA-N
XLogP1.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.07
LogP ≤ 51.48
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 2-(2-bromoethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(2-bromoethyl)-1,3,4-thiadiazole (CID 174744671) is 2-(2-bromoethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-bromoethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-bromoethyl)-1,3,4-thiadiazole is BrCCc1nncs1.
What is the InChIKey of 2-(2-bromoethyl)-1,3,4-thiadiazole?
The InChIKey is MPLBFVIOXWUTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrN2S/c5-2-1-4-7-6-3-8-4/h3H,1-2H2.
What are the key properties of 2-(2-bromoethyl)-1,3,4-thiadiazole?
2-(2-bromoethyl)-1,3,4-thiadiazole has a molecular weight of 193.07 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 174744671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).