5-(2-bromobutyl)-1,2,4-thiadiazole

C6H9BrN2S — CID 65280197

IUPAC5-(2-bromobutyl)-1,2,4-thiadiazole
SMILESCCC(Br)Cc1ncns1
InChIInChI=1S/C6H9BrN2S/c1-2-5(7)3-6-8-4-9-10-6/h4-5H,2-3H2,1H3
InChIKeyWGDROUYMLQPUPS-UHFFFAOYSA-N
MW221.12 g/mol
LogP2.25
Rot. Bonds3

About 5-(2-bromobutyl)-1,2,4-thiadiazole

5-(2-bromobutyl)-1,2,4-thiadiazole (PubChem CID 65280197) has the molecular formula C6H9BrN2S and a molecular weight of 221.12 g/mol. Its IUPAC name is 5-(2-bromobutyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2-bromobutyl)-1,2,4-thiadiazole
PubChem CID65280197
Molecular FormulaC6H9BrN2S
Molecular Weight221.12 g/mol
Exact Mass219.97
IUPAC Name5-(2-bromobutyl)-1,2,4-thiadiazole
SMILESCCC(Br)Cc1ncns1
InChIInChI=1S/C6H9BrN2S/c1-2-5(7)3-6-8-4-9-10-6/h4-5H,2-3H2,1H3
InChIKeyWGDROUYMLQPUPS-UHFFFAOYSA-N
XLogP2.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.12
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-Propyl-1,2,4-thiadiazole
CID 57105303
5-Pentyl-1,2,4-thiadiazole
CID 76541463
5-Pentan-2-yl-1,2,4-thiadiazole
CID 91210253
N-methyl-4-(1,2,4-thiadiazol-5-yl)butan-2-imine
CID 123621328
5-Butyl-1,2,4-thiadiazole
CID 123855676
Ethane;5-ethyl-1,2,4-thiadiazole
CID 143386452
5-(2-Bromobutyl)-3-methyl-1,2,4-thiadiazole
CID 65272808
5-(2-Bromopentan-3-yl)-1,2,4-thiadiazole
CID 65279900
5-(2-Bromo-4-methylpentan-3-yl)-1,2,4-thiadiazole
CID 65279953
5-(2-Bromopentyl)-1,2,4-thiadiazole
CID 65280015
5-(2-Bromo-3,3-dimethylbutyl)-1,2,4-thiadiazole
CID 65280076
5-(2-Bromobutyl)-3-ethyl-1,2,4-thiadiazole
CID 65280200

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromobutyl)-1,2,4-thiadiazole?
The IUPAC name of 5-(2-bromobutyl)-1,2,4-thiadiazole (CID 65280197) is 5-(2-bromobutyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2-bromobutyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(2-bromobutyl)-1,2,4-thiadiazole is CCC(Br)Cc1ncns1.
What is the InChIKey of 5-(2-bromobutyl)-1,2,4-thiadiazole?
The InChIKey is WGDROUYMLQPUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2S/c1-2-5(7)3-6-8-4-9-10-6/h4-5H,2-3H2,1H3.
What are the key properties of 5-(2-bromobutyl)-1,2,4-thiadiazole?
5-(2-bromobutyl)-1,2,4-thiadiazole has a molecular weight of 221.12 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromobutyl)-1,2,4-thiadiazole is sourced from PubChem (CID 65280197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).