3-iodo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole

C9H13IN2OS — CID 102943817

IUPAC3-iodo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole
SMILESIc1nsc(CCC2CCCCO2)n1
InChIInChI=1S/C9H13IN2OS/c10-9-11-8(14-12-9)5-4-7-3-1-2-6-13-7/h7H,1-6H2
InChIKeyURKXWAUFXJZSGT-UHFFFAOYSA-N
MW324.19 g/mol
LogP2.64
Rot. Bonds3

About 3-iodo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole

3-iodo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole (PubChem CID 102943817) has the molecular formula C9H13IN2OS and a molecular weight of 324.19 g/mol. Its IUPAC name is 3-iodo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-iodo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole
PubChem CID102943817
Molecular FormulaC9H13IN2OS
Molecular Weight324.19 g/mol
Exact Mass323.98
IUPAC Name3-iodo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole
SMILESIc1nsc(CCC2CCCCO2)n1
InChIInChI=1S/C9H13IN2OS/c10-9-11-8(14-12-9)5-4-7-3-1-2-6-13-7/h7H,1-6H2
InChIKeyURKXWAUFXJZSGT-UHFFFAOYSA-N
XLogP2.64
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 52.64
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-(Oxan-2-yl)ethyl]-1,2,4-thiadiazol-3-amine
CID 64543453
5-[2-(Oxolan-2-yl)ethyl]-1,2,4-thiadiazol-3-amine
CID 65159397
5-(Oxan-2-ylmethyl)-1,2,4-thiadiazol-3-amine
CID 80363206
5-Iodo-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole
CID 102618719
3-Bromo-5-[2-(oxolan-2-yl)ethyl]-1,2,4-thiadiazole
CID 102943202
3-Bromo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole
CID 102943482
3-Bromo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole
CID 102943489
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-(3-methoxybutyl)-1,2,4-thiadiazole
CID 102943786
3-Iodo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole
CID 102943824
3-Chloro-5-[2-(oxolan-2-yl)ethyl]-1,2,4-thiadiazole
CID 102943867

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole?
The IUPAC name of 3-iodo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole (CID 102943817) is 3-iodo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-iodo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole?
The canonical SMILES for 3-iodo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole is Ic1nsc(CCC2CCCCO2)n1.
What is the InChIKey of 3-iodo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole?
The InChIKey is URKXWAUFXJZSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2OS/c10-9-11-8(14-12-9)5-4-7-3-1-2-6-13-7/h7H,1-6H2.
What are the key properties of 3-iodo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole?
3-iodo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole has a molecular weight of 324.19 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole is sourced from PubChem (CID 102943817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).