5-(2-bromopentan-3-yl)-3-propyl-1,2,4-thiadiazole

C10H17BrN2S — CID 65280014

IUPAC5-(2-bromopentan-3-yl)-3-propyl-1,2,4-thiadiazole
SMILESCCCc1nsc(C(CC)C(C)Br)n1
InChIInChI=1S/C10H17BrN2S/c1-4-6-9-12-10(14-13-9)8(5-2)7(3)11/h7-8H,4-6H2,1-3H3
InChIKeyZCVIIIMVZNAXCR-UHFFFAOYSA-N
MW277.23 g/mol
LogP3.77
Rot. Bonds5

About 5-(2-bromopentan-3-yl)-3-propyl-1,2,4-thiadiazole

5-(2-bromopentan-3-yl)-3-propyl-1,2,4-thiadiazole (PubChem CID 65280014) has the molecular formula C10H17BrN2S and a molecular weight of 277.23 g/mol. Its IUPAC name is 5-(2-bromopentan-3-yl)-3-propyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2-bromopentan-3-yl)-3-propyl-1,2,4-thiadiazole
PubChem CID65280014
Molecular FormulaC10H17BrN2S
Molecular Weight277.23 g/mol
Exact Mass276.03
IUPAC Name5-(2-bromopentan-3-yl)-3-propyl-1,2,4-thiadiazole
SMILESCCCc1nsc(C(CC)C(C)Br)n1
InChIInChI=1S/C10H17BrN2S/c1-4-6-9-12-10(14-13-9)8(5-2)7(3)11/h7-8H,4-6H2,1-3H3
InChIKeyZCVIIIMVZNAXCR-UHFFFAOYSA-N
XLogP3.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 53.77
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 5-(2-bromopentan-3-yl)-3-propyl-1,2,4-thiadiazole?
The IUPAC name of 5-(2-bromopentan-3-yl)-3-propyl-1,2,4-thiadiazole (CID 65280014) is 5-(2-bromopentan-3-yl)-3-propyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2-bromopentan-3-yl)-3-propyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(2-bromopentan-3-yl)-3-propyl-1,2,4-thiadiazole is CCCc1nsc(C(CC)C(C)Br)n1.
What is the InChIKey of 5-(2-bromopentan-3-yl)-3-propyl-1,2,4-thiadiazole?
The InChIKey is ZCVIIIMVZNAXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2S/c1-4-6-9-12-10(14-13-9)8(5-2)7(3)11/h7-8H,4-6H2,1-3H3.
What are the key properties of 5-(2-bromopentan-3-yl)-3-propyl-1,2,4-thiadiazole?
5-(2-bromopentan-3-yl)-3-propyl-1,2,4-thiadiazole has a molecular weight of 277.23 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromopentan-3-yl)-3-propyl-1,2,4-thiadiazole is sourced from PubChem (CID 65280014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).