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

C7H9IN2OS — CID 102618537

IUPAC5-iodo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole
SMILESIc1nc(CC2CCOC2)ns1
InChIInChI=1S/C7H9IN2OS/c8-7-9-6(10-12-7)3-5-1-2-11-4-5/h5H,1-4H2
InChIKeyZQRJWMOFVKPGGU-UHFFFAOYSA-N
MW296.13 g/mol
LogP1.72
Rot. Bonds2

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

5-iodo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole (PubChem CID 102618537) has the molecular formula C7H9IN2OS and a molecular weight of 296.13 g/mol. Its IUPAC name is 5-iodo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-iodo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole
PubChem CID102618537
Molecular FormulaC7H9IN2OS
Molecular Weight296.13 g/mol
Exact Mass295.95
IUPAC Name5-iodo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole
SMILESIc1nc(CC2CCOC2)ns1
InChIInChI=1S/C7H9IN2OS/c8-7-9-6(10-12-7)3-5-1-2-11-4-5/h5H,1-4H2
InChIKeyZQRJWMOFVKPGGU-UHFFFAOYSA-N
XLogP1.72
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 51.72
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-(oxolan-3-ylmethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-iodo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole (CID 102618537) is 5-iodo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-iodo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-iodo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole is Ic1nc(CC2CCOC2)ns1.
What is the InChIKey of 5-iodo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole?
The InChIKey is ZQRJWMOFVKPGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2OS/c8-7-9-6(10-12-7)3-5-1-2-11-4-5/h5H,1-4H2.
What are the key properties of 5-iodo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole?
5-iodo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole has a molecular weight of 296.13 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(oxolan-3-ylmethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102618537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).