5-(2-bromo-3-methoxypropyl)-3-propyl-1,2,4-thiadiazole

C9H15BrN2OS — CID 65280800

IUPAC5-(2-bromo-3-methoxypropyl)-3-propyl-1,2,4-thiadiazole
SMILESCCCc1nsc(CC(Br)COC)n1
InChIInChI=1S/C9H15BrN2OS/c1-3-4-8-11-9(14-12-8)5-7(10)6-13-2/h7H,3-6H2,1-2H3
InChIKeyOEWVKEPMNZMPAK-UHFFFAOYSA-N
MW279.20 g/mol
LogP2.44
Rot. Bonds6

About 5-(2-bromo-3-methoxypropyl)-3-propyl-1,2,4-thiadiazole

5-(2-bromo-3-methoxypropyl)-3-propyl-1,2,4-thiadiazole (PubChem CID 65280800) has the molecular formula C9H15BrN2OS and a molecular weight of 279.20 g/mol. Its IUPAC name is 5-(2-bromo-3-methoxypropyl)-3-propyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2-bromo-3-methoxypropyl)-3-propyl-1,2,4-thiadiazole
PubChem CID65280800
Molecular FormulaC9H15BrN2OS
Molecular Weight279.20 g/mol
Exact Mass278.01
IUPAC Name5-(2-bromo-3-methoxypropyl)-3-propyl-1,2,4-thiadiazole
SMILESCCCc1nsc(CC(Br)COC)n1
InChIInChI=1S/C9H15BrN2OS/c1-3-4-8-11-9(14-12-8)5-7(10)6-13-2/h7H,3-6H2,1-2H3
InChIKeyOEWVKEPMNZMPAK-UHFFFAOYSA-N
XLogP2.44
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 52.44
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 5-(2-bromo-3-methoxypropyl)-3-propyl-1,2,4-thiadiazole?
The IUPAC name of 5-(2-bromo-3-methoxypropyl)-3-propyl-1,2,4-thiadiazole (CID 65280800) is 5-(2-bromo-3-methoxypropyl)-3-propyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2-bromo-3-methoxypropyl)-3-propyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(2-bromo-3-methoxypropyl)-3-propyl-1,2,4-thiadiazole is CCCc1nsc(CC(Br)COC)n1.
What is the InChIKey of 5-(2-bromo-3-methoxypropyl)-3-propyl-1,2,4-thiadiazole?
The InChIKey is OEWVKEPMNZMPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2OS/c1-3-4-8-11-9(14-12-8)5-7(10)6-13-2/h7H,3-6H2,1-2H3.
What are the key properties of 5-(2-bromo-3-methoxypropyl)-3-propyl-1,2,4-thiadiazole?
5-(2-bromo-3-methoxypropyl)-3-propyl-1,2,4-thiadiazole has a molecular weight of 279.20 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-3-methoxypropyl)-3-propyl-1,2,4-thiadiazole is sourced from PubChem (CID 65280800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).