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

C7H9IN2OS — CID 102943689

IUPAC3-iodo-5-(oxolan-2-ylmethyl)-1,2,4-thiadiazole
SMILESIc1nsc(CC2CCCO2)n1
InChIInChI=1S/C7H9IN2OS/c8-7-9-6(12-10-7)4-5-2-1-3-11-5/h5H,1-4H2
InChIKeyKOVMRJVHLMAWJH-UHFFFAOYSA-N
MW296.13 g/mol
LogP1.86
Rot. Bonds2

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

3-iodo-5-(oxolan-2-ylmethyl)-1,2,4-thiadiazole (PubChem CID 102943689) has the molecular formula C7H9IN2OS and a molecular weight of 296.13 g/mol. Its IUPAC name is 3-iodo-5-(oxolan-2-ylmethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-iodo-5-(oxolan-2-ylmethyl)-1,2,4-thiadiazole
PubChem CID102943689
Molecular FormulaC7H9IN2OS
Molecular Weight296.13 g/mol
Exact Mass295.95
IUPAC Name3-iodo-5-(oxolan-2-ylmethyl)-1,2,4-thiadiazole
SMILESIc1nsc(CC2CCCO2)n1
InChIInChI=1S/C7H9IN2OS/c8-7-9-6(12-10-7)4-5-2-1-3-11-5/h5H,1-4H2
InChIKeyKOVMRJVHLMAWJH-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Oxolan-2-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 43556075
5-[2-(Oxolan-2-yl)ethyl]-1,2,4-thiadiazol-3-amine
CID 65159397
5-(Oxolan-2-ylmethyl)-1,2,4-thiadiazol-3-amine
CID 65159398
5-Chloro-3-(oxolan-2-ylmethyl)-1,2,4-thiadiazole
CID 65266739
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-(oxolan-2-ylmethyl)-1,2,4-thiadiazole
CID 102618696
3-Bromo-5-[2-(oxolan-2-yl)ethyl]-1,2,4-thiadiazole
CID 102943202
3-Bromo-5-(oxolan-2-ylmethyl)-1,2,4-thiadiazole
CID 102943357
3-Iodo-5-[2-(oxolan-2-yl)ethyl]-1,2,4-thiadiazole
CID 102943532
3-Iodo-5-(5-methyloxolan-2-yl)-1,2,4-thiadiazole
CID 102943537
3-Iodo-5-(oxolan-2-yl)-1,2,4-thiadiazole
CID 102943642

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-(oxolan-2-ylmethyl)-1,2,4-thiadiazole?
The IUPAC name of 3-iodo-5-(oxolan-2-ylmethyl)-1,2,4-thiadiazole (CID 102943689) is 3-iodo-5-(oxolan-2-ylmethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-iodo-5-(oxolan-2-ylmethyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-iodo-5-(oxolan-2-ylmethyl)-1,2,4-thiadiazole is Ic1nsc(CC2CCCO2)n1.
What is the InChIKey of 3-iodo-5-(oxolan-2-ylmethyl)-1,2,4-thiadiazole?
The InChIKey is KOVMRJVHLMAWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2OS/c8-7-9-6(12-10-7)4-5-2-1-3-11-5/h5H,1-4H2.
What are the key properties of 3-iodo-5-(oxolan-2-ylmethyl)-1,2,4-thiadiazole?
3-iodo-5-(oxolan-2-ylmethyl)-1,2,4-thiadiazole has a molecular weight of 296.13 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(oxolan-2-ylmethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102943689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).