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

C7H11BrN2OS — CID 65273594

IUPAC5-(2-bromo-3-methoxypropyl)-3-methyl-1,2,4-thiadiazole
SMILESCOCC(Br)Cc1nc(C)ns1
InChIInChI=1S/C7H11BrN2OS/c1-5-9-7(12-10-5)3-6(8)4-11-2/h6H,3-4H2,1-2H3
InChIKeyZLVSYPQRVHQVRE-UHFFFAOYSA-N
MW251.15 g/mol
LogP1.80
Rot. Bonds4

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

5-(2-bromo-3-methoxypropyl)-3-methyl-1,2,4-thiadiazole (PubChem CID 65273594) has the molecular formula C7H11BrN2OS and a molecular weight of 251.15 g/mol. Its IUPAC name is 5-(2-bromo-3-methoxypropyl)-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2-bromo-3-methoxypropyl)-3-methyl-1,2,4-thiadiazole
PubChem CID65273594
Molecular FormulaC7H11BrN2OS
Molecular Weight251.15 g/mol
Exact Mass249.98
IUPAC Name5-(2-bromo-3-methoxypropyl)-3-methyl-1,2,4-thiadiazole
SMILESCOCC(Br)Cc1nc(C)ns1
InChIInChI=1S/C7H11BrN2OS/c1-5-9-7(12-10-5)3-6(8)4-11-2/h6H,3-4H2,1-2H3
InChIKeyZLVSYPQRVHQVRE-UHFFFAOYSA-N
XLogP1.80
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.15
LogP ≤ 51.80
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-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-(2-bromo-3-methoxypropyl)-3-methyl-1,2,4-thiadiazole (CID 65273594) is 5-(2-bromo-3-methoxypropyl)-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2-bromo-3-methoxypropyl)-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(2-bromo-3-methoxypropyl)-3-methyl-1,2,4-thiadiazole is COCC(Br)Cc1nc(C)ns1.
What is the InChIKey of 5-(2-bromo-3-methoxypropyl)-3-methyl-1,2,4-thiadiazole?
The InChIKey is ZLVSYPQRVHQVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2OS/c1-5-9-7(12-10-5)3-6(8)4-11-2/h6H,3-4H2,1-2H3.
What are the key properties of 5-(2-bromo-3-methoxypropyl)-3-methyl-1,2,4-thiadiazole?
5-(2-bromo-3-methoxypropyl)-3-methyl-1,2,4-thiadiazole has a molecular weight of 251.15 g/mol, XLogP of 1.80, 4 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-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 65273594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).