5-bromo-3-(propoxymethyl)-1,2,4-thiadiazole

C6H9BrN2OS — CID 102618164

IUPAC5-bromo-3-(propoxymethyl)-1,2,4-thiadiazole
SMILESCCCOCc1nsc(Br)n1
InChIInChI=1S/C6H9BrN2OS/c1-2-3-10-4-5-8-6(7)11-9-5/h2-4H2,1H3
InChIKeySHSUUDYNTPPQOR-UHFFFAOYSA-N
MW237.12 g/mol
LogP2.23
Rot. Bonds4

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

5-bromo-3-(propoxymethyl)-1,2,4-thiadiazole (PubChem CID 102618164) has the molecular formula C6H9BrN2OS and a molecular weight of 237.12 g/mol. Its IUPAC name is 5-bromo-3-(propoxymethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(propoxymethyl)-1,2,4-thiadiazole
PubChem CID102618164
Molecular FormulaC6H9BrN2OS
Molecular Weight237.12 g/mol
Exact Mass235.96
IUPAC Name5-bromo-3-(propoxymethyl)-1,2,4-thiadiazole
SMILESCCCOCc1nsc(Br)n1
InChIInChI=1S/C6H9BrN2OS/c1-2-3-10-4-5-8-6(7)11-9-5/h2-4H2,1H3
InChIKeySHSUUDYNTPPQOR-UHFFFAOYSA-N
XLogP2.23
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.12
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-3-(methoxymethyl)-1,2,4-thiadiazole
CID 54094790
5-(Bromomethyl)-3-(methoxymethyl)-1,2,4-thiadiazole
CID 165942116
5-Bromo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole
CID 103476978
5-Bromo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole
CID 103476979
5-Bromo-3-(methoxymethyl)-1,2,4-thiadiazole
CID 83884227
3-(Ethoxymethyl)-5-methyl-1,2,4-thiadiazole
CID 135170708
3-(Methoxymethyl)-5-methyl-1,2,4-thiadiazole
CID 142566137
5-(Methoxymethyl)-3-methyl-1,2,4-thiadiazole
CID 142566183
5-Chloro-3-(methoxymethyl)-1,2,4-thiadiazole;propane
CID 143141471
Ethyl 3-methyl-1,2,4-thiadiazole-5-carboximidate
CID 176669131
3-(Ethoxymethyl)-5-methoxy-1,2,4-thiadiazole
CID 178822695
5-Methoxy-3-(methoxymethyl)-1,2,4-thiadiazole
CID 178823218

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(propoxymethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(propoxymethyl)-1,2,4-thiadiazole (CID 102618164) is 5-bromo-3-(propoxymethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(propoxymethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(propoxymethyl)-1,2,4-thiadiazole is CCCOCc1nsc(Br)n1.
What is the InChIKey of 5-bromo-3-(propoxymethyl)-1,2,4-thiadiazole?
The InChIKey is SHSUUDYNTPPQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2OS/c1-2-3-10-4-5-8-6(7)11-9-5/h2-4H2,1H3.
What are the key properties of 5-bromo-3-(propoxymethyl)-1,2,4-thiadiazole?
5-bromo-3-(propoxymethyl)-1,2,4-thiadiazole has a molecular weight of 237.12 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(propoxymethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102618164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).