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

C7H9IN2OS — CID 102943779

IUPAC3-iodo-5-(3-methyloxolan-2-yl)-1,2,4-thiadiazole
SMILESCC1CCOC1c1nc(I)ns1
InChIInChI=1S/C7H9IN2OS/c1-4-2-3-11-5(4)6-9-7(8)10-12-6/h4-5H,2-3H2,1H3
InChIKeyKJQFWODNVVOMDZ-UHFFFAOYSA-N
MW296.13 g/mol
LogP2.24
Rot. Bonds1

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

3-iodo-5-(3-methyloxolan-2-yl)-1,2,4-thiadiazole (PubChem CID 102943779) has the molecular formula C7H9IN2OS and a molecular weight of 296.13 g/mol. Its IUPAC name is 3-iodo-5-(3-methyloxolan-2-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-iodo-5-(3-methyloxolan-2-yl)-1,2,4-thiadiazole
PubChem CID102943779
Molecular FormulaC7H9IN2OS
Molecular Weight296.13 g/mol
Exact Mass295.95
IUPAC Name3-iodo-5-(3-methyloxolan-2-yl)-1,2,4-thiadiazole
SMILESCC1CCOC1c1nc(I)ns1
InChIInChI=1S/C7H9IN2OS/c1-4-2-3-11-5(4)6-9-7(8)10-12-6/h4-5H,2-3H2,1H3
InChIKeyKJQFWODNVVOMDZ-UHFFFAOYSA-N
XLogP2.24
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 52.24
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-(Oxolan-2-yl)-1,2,4-thiadiazol-3-amine
CID 64544463
5-(2-Methyloxolan-2-yl)-1,2,4-thiadiazol-3-amine
CID 80173192
5-(5-Methyloxolan-2-yl)-1,2,4-thiadiazol-3-amine
CID 81327546
5-(3-Methyloxolan-2-yl)-1,2,4-thiadiazol-3-amine
CID 81576418
5-Iodo-3-(2-methyloxolan-2-yl)-1,2,4-thiadiazole
CID 102618381
5-Iodo-3-(oxolan-2-yl)-1,2,4-thiadiazole
CID 102618491
3-Bromo-5-(5-methyloxolan-2-yl)-1,2,4-thiadiazole
CID 102943207
3-Bromo-5-(oxolan-2-yl)-1,2,4-thiadiazole
CID 102943312
3-Bromo-5-(2-methyloxolan-2-yl)-1,2,4-thiadiazole
CID 102943329
3-Bromo-5-(3-methyloxolan-2-yl)-1,2,4-thiadiazole
CID 102943444
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-(3-methyloxolan-2-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-iodo-5-(3-methyloxolan-2-yl)-1,2,4-thiadiazole (CID 102943779) is 3-iodo-5-(3-methyloxolan-2-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-iodo-5-(3-methyloxolan-2-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-iodo-5-(3-methyloxolan-2-yl)-1,2,4-thiadiazole is CC1CCOC1c1nc(I)ns1.
What is the InChIKey of 3-iodo-5-(3-methyloxolan-2-yl)-1,2,4-thiadiazole?
The InChIKey is KJQFWODNVVOMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2OS/c1-4-2-3-11-5(4)6-9-7(8)10-12-6/h4-5H,2-3H2,1H3.
What are the key properties of 3-iodo-5-(3-methyloxolan-2-yl)-1,2,4-thiadiazole?
3-iodo-5-(3-methyloxolan-2-yl)-1,2,4-thiadiazole has a molecular weight of 296.13 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(3-methyloxolan-2-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 102943779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).