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

C8H11BrN2OS — CID 102618266

IUPAC5-bromo-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole
SMILESBrc1nc(CC2CCCCO2)ns1
InChIInChI=1S/C8H11BrN2OS/c9-8-10-7(11-13-8)5-6-3-1-2-4-12-6/h6H,1-5H2
InChIKeyZYTOQIKIPVNOCR-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.41
Rot. Bonds2

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

5-bromo-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole (PubChem CID 102618266) has the molecular formula C8H11BrN2OS and a molecular weight of 263.16 g/mol. Its IUPAC name is 5-bromo-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole
PubChem CID102618266
Molecular FormulaC8H11BrN2OS
Molecular Weight263.16 g/mol
Exact Mass261.98
IUPAC Name5-bromo-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole
SMILESBrc1nc(CC2CCCCO2)ns1
InChIInChI=1S/C8H11BrN2OS/c9-8-10-7(11-13-8)5-6-3-1-2-4-12-6/h6H,1-5H2
InChIKeyZYTOQIKIPVNOCR-UHFFFAOYSA-N
XLogP2.41
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Oxan-2-ylmethyl)-1,2,4-thiadiazol-3-amine
CID 80363206
5-Bromo-3-(oxolan-2-ylmethyl)-1,2,4-thiadiazole
CID 102618242
5-Iodo-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole
CID 102618719
3-Bromo-5-[2-(oxolan-2-yl)ethyl]-1,2,4-thiadiazole
CID 102943202
3-Bromo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole
CID 102943482
3-Bromo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole
CID 102943489
3-Iodo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole
CID 102943824
3-Chloro-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole
CID 102944153
3-(Oxan-2-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 104249095
5-Chloro-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole
CID 104253678
5-Bromo-3-tetrahydropyran-2-yl-1,2,4-thiadiazole
CID 177788676

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole (CID 102618266) is 5-bromo-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole is Brc1nc(CC2CCCCO2)ns1.
What is the InChIKey of 5-bromo-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole?
The InChIKey is ZYTOQIKIPVNOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2OS/c9-8-10-7(11-13-8)5-6-3-1-2-4-12-6/h6H,1-5H2.
What are the key properties of 5-bromo-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole?
5-bromo-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole has a molecular weight of 263.16 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102618266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).