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

C8H13BrN2OS — CID 65280744

IUPAC5-(2-bromo-3-methoxypropyl)-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(CC(Br)COC)n1
InChIInChI=1S/C8H13BrN2OS/c1-3-7-10-8(13-11-7)4-6(9)5-12-2/h6H,3-5H2,1-2H3
InChIKeyAVHISEMLAJTBEZ-UHFFFAOYSA-N
MW265.18 g/mol
LogP2.05
Rot. Bonds5

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

5-(2-bromo-3-methoxypropyl)-3-ethyl-1,2,4-thiadiazole (PubChem CID 65280744) has the molecular formula C8H13BrN2OS and a molecular weight of 265.18 g/mol. Its IUPAC name is 5-(2-bromo-3-methoxypropyl)-3-ethyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2-bromo-3-methoxypropyl)-3-ethyl-1,2,4-thiadiazole
PubChem CID65280744
Molecular FormulaC8H13BrN2OS
Molecular Weight265.18 g/mol
Exact Mass263.99
IUPAC Name5-(2-bromo-3-methoxypropyl)-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(CC(Br)COC)n1
InChIInChI=1S/C8H13BrN2OS/c1-3-7-10-8(13-11-7)4-6(9)5-12-2/h6H,3-5H2,1-2H3
InChIKeyAVHISEMLAJTBEZ-UHFFFAOYSA-N
XLogP2.05
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 52.05
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-ethyl-1,2,4-thiadiazole?
The IUPAC name of 5-(2-bromo-3-methoxypropyl)-3-ethyl-1,2,4-thiadiazole (CID 65280744) is 5-(2-bromo-3-methoxypropyl)-3-ethyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2-bromo-3-methoxypropyl)-3-ethyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(2-bromo-3-methoxypropyl)-3-ethyl-1,2,4-thiadiazole is CCc1nsc(CC(Br)COC)n1.
What is the InChIKey of 5-(2-bromo-3-methoxypropyl)-3-ethyl-1,2,4-thiadiazole?
The InChIKey is AVHISEMLAJTBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2OS/c1-3-7-10-8(13-11-7)4-6(9)5-12-2/h6H,3-5H2,1-2H3.
What are the key properties of 5-(2-bromo-3-methoxypropyl)-3-ethyl-1,2,4-thiadiazole?
5-(2-bromo-3-methoxypropyl)-3-ethyl-1,2,4-thiadiazole has a molecular weight of 265.18 g/mol, XLogP of 2.05, 5 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-ethyl-1,2,4-thiadiazole is sourced from PubChem (CID 65280744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).