3-iodo-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-thiadiazole

C9H13IN2OS — CID 102943671

IUPAC3-iodo-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-thiadiazole
SMILESCC1OC(C)C(c2nc(I)ns2)C1C
InChIInChI=1S/C9H13IN2OS/c1-4-5(2)13-6(3)7(4)8-11-9(10)12-14-8/h4-7H,1-3H3
InChIKeyYTZHMWBKDATMCQ-UHFFFAOYSA-N
MW324.19 g/mol
LogP2.67
Rot. Bonds1

About 3-iodo-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-thiadiazole

3-iodo-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-thiadiazole (PubChem CID 102943671) has the molecular formula C9H13IN2OS and a molecular weight of 324.19 g/mol. Its IUPAC name is 3-iodo-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-iodo-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-thiadiazole
PubChem CID102943671
Molecular FormulaC9H13IN2OS
Molecular Weight324.19 g/mol
Exact Mass323.98
IUPAC Name3-iodo-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-thiadiazole
SMILESCC1OC(C)C(c2nc(I)ns2)C1C
InChIInChI=1S/C9H13IN2OS/c1-4-5(2)13-6(3)7(4)8-11-9(10)12-14-8/h4-7H,1-3H3
InChIKeyYTZHMWBKDATMCQ-UHFFFAOYSA-N
XLogP2.67
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 52.67
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

5-(2,4,5-Trimethyloxolan-3-yl)-1,2,4-thiadiazol-3-amine
CID 65159399
5-(2-Methyloxolan-3-yl)-1,2,4-thiadiazol-3-amine
CID 79763828
3-Bromo-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-thiadiazole
CID 102943340
3-Bromo-5-(2-methyloxolan-3-yl)-1,2,4-thiadiazole
CID 102943358
3-Bromo-5-(5-methyloxolan-3-yl)-1,2,4-thiadiazole
CID 102943407
3-Iodo-5-[2-(oxolan-2-yl)ethyl]-1,2,4-thiadiazole
CID 102943532
3-Iodo-5-(oxolan-2-ylmethyl)-1,2,4-thiadiazole
CID 102943689
3-Iodo-5-(2-methyloxolan-3-yl)-1,2,4-thiadiazole
CID 102943691
3-Iodo-5-(5-methyloxolan-3-yl)-1,2,4-thiadiazole
CID 102943741
3-Iodo-5-(3-methyloxolan-2-yl)-1,2,4-thiadiazole
CID 102943779
3-Chloro-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-thiadiazole
CID 102944002
3-Chloro-5-(2-methyloxolan-3-yl)-1,2,4-thiadiazole
CID 102944022

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-iodo-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-thiadiazole (CID 102943671) is 3-iodo-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-iodo-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-iodo-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-thiadiazole is CC1OC(C)C(c2nc(I)ns2)C1C.
What is the InChIKey of 3-iodo-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-thiadiazole?
The InChIKey is YTZHMWBKDATMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2OS/c1-4-5(2)13-6(3)7(4)8-11-9(10)12-14-8/h4-7H,1-3H3.
What are the key properties of 3-iodo-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-thiadiazole?
3-iodo-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-thiadiazole has a molecular weight of 324.19 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 102943671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).