5-bromo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole

C7H9BrN2OS — CID 102618075

IUPAC5-bromo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole
SMILESBrc1nc(CC2CCOC2)ns1
InChIInChI=1S/C7H9BrN2OS/c8-7-9-6(10-12-7)3-5-1-2-11-4-5/h5H,1-4H2
InChIKeyYUBAQKTUGYBBNN-UHFFFAOYSA-N
MW249.13 g/mol
LogP1.88
Rot. Bonds2

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

5-bromo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole (PubChem CID 102618075) has the molecular formula C7H9BrN2OS and a molecular weight of 249.13 g/mol. Its IUPAC name is 5-bromo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole
PubChem CID102618075
Molecular FormulaC7H9BrN2OS
Molecular Weight249.13 g/mol
Exact Mass247.96
IUPAC Name5-bromo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole
SMILESBrc1nc(CC2CCOC2)ns1
InChIInChI=1S/C7H9BrN2OS/c8-7-9-6(10-12-7)3-5-1-2-11-4-5/h5H,1-4H2
InChIKeyYUBAQKTUGYBBNN-UHFFFAOYSA-N
XLogP1.88
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-3-(2-methyloxolan-2-yl)-1,2,4-thiadiazole
CID 102617920
5-Bromo-3-tetrahydropyran-3-yl-1,2,4-thiadiazole
CID 102617929
5-Bromo-3-tetrahydropyran-4-yl-1,2,4-thiadiazole
CID 102618072
5-Bromo-3-tetrahydrofuran-3-yl-1,2,4-thiadiazole
CID 102618161
5-Iodo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole
CID 102618537
3-(Oxolan-3-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 103985964
5-Chloro-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole
CID 103988240
3-Bromo-5-[2-(oxolan-3-yl)ethyl]-1,2,4-thiadiazole
CID 130802998
5-(Oxolan-3-ylmethyl)-1,2,4-thiadiazol-3-amine
CID 131086579

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole (CID 102618075) is 5-bromo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole is Brc1nc(CC2CCOC2)ns1.
What is the InChIKey of 5-bromo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole?
The InChIKey is YUBAQKTUGYBBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2OS/c8-7-9-6(10-12-7)3-5-1-2-11-4-5/h5H,1-4H2.
What are the key properties of 5-bromo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole?
5-bromo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole has a molecular weight of 249.13 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102618075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).