5-iodo-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazole

C8H9IN2OS — CID 102618442

IUPAC5-iodo-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazole
SMILESIc1nc(C2CC3CCC2O3)ns1
InChIInChI=1S/C8H9IN2OS/c9-8-10-7(11-13-8)5-3-4-1-2-6(5)12-4/h4-6H,1-3H2
InChIKeyZBQVBTDYSNVGTA-UHFFFAOYSA-N
MW308.14 g/mol
LogP2.18
Rot. Bonds1

About 5-iodo-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazole

5-iodo-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazole (PubChem CID 102618442) has the molecular formula C8H9IN2OS and a molecular weight of 308.14 g/mol. Its IUPAC name is 5-iodo-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-iodo-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazole
PubChem CID102618442
Molecular FormulaC8H9IN2OS
Molecular Weight308.14 g/mol
Exact Mass307.95
IUPAC Name5-iodo-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazole
SMILESIc1nc(C2CC3CCC2O3)ns1
InChIInChI=1S/C8H9IN2OS/c9-8-10-7(11-13-8)5-3-4-1-2-6(5)12-4/h4-6H,1-3H2
InChIKeyZBQVBTDYSNVGTA-UHFFFAOYSA-N
XLogP2.18
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-iodo-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazole (CID 102618442) is 5-iodo-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-iodo-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-iodo-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazole is Ic1nc(C2CC3CCC2O3)ns1.
What is the InChIKey of 5-iodo-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazole?
The InChIKey is ZBQVBTDYSNVGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2OS/c9-8-10-7(11-13-8)5-3-4-1-2-6(5)12-4/h4-6H,1-3H2.
What are the key properties of 5-iodo-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazole?
5-iodo-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazole has a molecular weight of 308.14 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 102618442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).