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

C7H11BrN2S — CID 65279900

IUPAC5-(2-bromopentan-3-yl)-1,2,4-thiadiazole
SMILESCCC(c1ncns1)C(C)Br
InChIInChI=1S/C7H11BrN2S/c1-3-6(5(2)8)7-9-4-10-11-7/h4-6H,3H2,1-2H3
InChIKeyDVLRVPDMKXGRPB-UHFFFAOYSA-N
MW235.15 g/mol
LogP2.82
Rot. Bonds3

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

5-(2-bromopentan-3-yl)-1,2,4-thiadiazole (PubChem CID 65279900) has the molecular formula C7H11BrN2S and a molecular weight of 235.15 g/mol. Its IUPAC name is 5-(2-bromopentan-3-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2-bromopentan-3-yl)-1,2,4-thiadiazole
PubChem CID65279900
Molecular FormulaC7H11BrN2S
Molecular Weight235.15 g/mol
Exact Mass233.98
IUPAC Name5-(2-bromopentan-3-yl)-1,2,4-thiadiazole
SMILESCCC(c1ncns1)C(C)Br
InChIInChI=1S/C7H11BrN2S/c1-3-6(5(2)8)7-9-4-10-11-7/h4-6H,3H2,1-2H3
InChIKeyDVLRVPDMKXGRPB-UHFFFAOYSA-N
XLogP2.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.15
LogP ≤ 52.82
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)-1,2,4-thiadiazole?
The IUPAC name of 5-(2-bromopentan-3-yl)-1,2,4-thiadiazole (CID 65279900) is 5-(2-bromopentan-3-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2-bromopentan-3-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(2-bromopentan-3-yl)-1,2,4-thiadiazole is CCC(c1ncns1)C(C)Br.
What is the InChIKey of 5-(2-bromopentan-3-yl)-1,2,4-thiadiazole?
The InChIKey is DVLRVPDMKXGRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2S/c1-3-6(5(2)8)7-9-4-10-11-7/h4-6H,3H2,1-2H3.
What are the key properties of 5-(2-bromopentan-3-yl)-1,2,4-thiadiazole?
5-(2-bromopentan-3-yl)-1,2,4-thiadiazole has a molecular weight of 235.15 g/mol, XLogP of 2.82, 3 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)-1,2,4-thiadiazole is sourced from PubChem (CID 65279900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).