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

C8H11IN2OS — CID 102943824

IUPAC3-iodo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole
SMILESIc1nsc(CC2CCCCO2)n1
InChIInChI=1S/C8H11IN2OS/c9-8-10-7(13-11-8)5-6-3-1-2-4-12-6/h6H,1-5H2
InChIKeyQQTIBMJUPCITPY-UHFFFAOYSA-N
MW310.16 g/mol
LogP2.25
Rot. Bonds2

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

3-iodo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole (PubChem CID 102943824) has the molecular formula C8H11IN2OS and a molecular weight of 310.16 g/mol. Its IUPAC name is 3-iodo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-iodo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole
PubChem CID102943824
Molecular FormulaC8H11IN2OS
Molecular Weight310.16 g/mol
Exact Mass309.96
IUPAC Name3-iodo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole
SMILESIc1nsc(CC2CCCCO2)n1
InChIInChI=1S/C8H11IN2OS/c9-8-10-7(13-11-8)5-6-3-1-2-4-12-6/h6H,1-5H2
InChIKeyQQTIBMJUPCITPY-UHFFFAOYSA-N
XLogP2.25
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-iodo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(Oxolan-2-ylmethyl)-1,2,4-thiadiazol-3-amine
CID 65159398
5-(Oxan-2-ylmethyl)-1,2,4-thiadiazol-3-amine
CID 80363206
5-Bromo-3-(oxan-2-ylmethyl)-1,2,4-thiadiazole
CID 102618266
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-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole
CID 102943817

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole?
The IUPAC name of 3-iodo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole (CID 102943824) is 3-iodo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-iodo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-iodo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole is Ic1nsc(CC2CCCCO2)n1.
What is the InChIKey of 3-iodo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole?
The InChIKey is QQTIBMJUPCITPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2OS/c9-8-10-7(13-11-8)5-6-3-1-2-4-12-6/h6H,1-5H2.
What are the key properties of 3-iodo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole?
3-iodo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole has a molecular weight of 310.16 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(oxan-2-ylmethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102943824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).