3-(1-ethoxy-2,2-dimethylpropyl)-5-iodo-1,2,4-thiadiazole

C9H15IN2OS — CID 102618352

IUPAC3-(1-ethoxy-2,2-dimethylpropyl)-5-iodo-1,2,4-thiadiazole
SMILESCCOC(c1nsc(I)n1)C(C)(C)C
InChIInChI=1S/C9H15IN2OS/c1-5-13-6(9(2,3)4)7-11-8(10)14-12-7/h6H,5H2,1-4H3
InChIKeyFGJGWHDZERSGPO-UHFFFAOYSA-N
MW326.20 g/mol
LogP3.27
Rot. Bonds3

About 3-(1-ethoxy-2,2-dimethylpropyl)-5-iodo-1,2,4-thiadiazole

3-(1-ethoxy-2,2-dimethylpropyl)-5-iodo-1,2,4-thiadiazole (PubChem CID 102618352) has the molecular formula C9H15IN2OS and a molecular weight of 326.20 g/mol. Its IUPAC name is 3-(1-ethoxy-2,2-dimethylpropyl)-5-iodo-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(1-ethoxy-2,2-dimethylpropyl)-5-iodo-1,2,4-thiadiazole
PubChem CID102618352
Molecular FormulaC9H15IN2OS
Molecular Weight326.20 g/mol
Exact Mass325.99
IUPAC Name3-(1-ethoxy-2,2-dimethylpropyl)-5-iodo-1,2,4-thiadiazole
SMILESCCOC(c1nsc(I)n1)C(C)(C)C
InChIInChI=1S/C9H15IN2OS/c1-5-13-6(9(2,3)4)7-11-8(10)14-12-7/h6H,5H2,1-4H3
InChIKeyFGJGWHDZERSGPO-UHFFFAOYSA-N
XLogP3.27
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 53.27
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-[(1S)-1-ethoxy-2-methylpropyl]-5-methyl-1,2,4-thiadiazole
CID 177331542
3-(1-Ethoxy-2-methylpropyl)-5-methyl-1,2,4-thiadiazole
CID 177332407
3-(1-Ethoxypropyl)-5-methyl-1,2,4-thiadiazole
CID 177332478
5-Chloro-3-(1-ethoxyethyl)-1,2,4-thiadiazole
CID 65267198
5-Bromo-3-(1-methoxy-2-methylpropyl)-1,2,4-thiadiazole
CID 102617887
5-Bromo-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-thiadiazole
CID 102617891
5-Bromo-3-(1-ethoxy-2-methylpropyl)-1,2,4-thiadiazole
CID 102617952
5-Bromo-3-(1-ethoxypropyl)-1,2,4-thiadiazole
CID 102618120
5-Bromo-3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-thiadiazole
CID 102618269
5-Bromo-3-(2-ethoxybutan-2-yl)-1,2,4-thiadiazole
CID 102618279
5-Iodo-3-(1-methoxy-2-methylpropyl)-1,2,4-thiadiazole
CID 102618349
3-(1-Ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole
CID 102618411

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxy-2,2-dimethylpropyl)-5-iodo-1,2,4-thiadiazole?
The IUPAC name of 3-(1-ethoxy-2,2-dimethylpropyl)-5-iodo-1,2,4-thiadiazole (CID 102618352) is 3-(1-ethoxy-2,2-dimethylpropyl)-5-iodo-1,2,4-thiadiazole.
What is the SMILES notation for 3-(1-ethoxy-2,2-dimethylpropyl)-5-iodo-1,2,4-thiadiazole?
The canonical SMILES for 3-(1-ethoxy-2,2-dimethylpropyl)-5-iodo-1,2,4-thiadiazole is CCOC(c1nsc(I)n1)C(C)(C)C.
What is the InChIKey of 3-(1-ethoxy-2,2-dimethylpropyl)-5-iodo-1,2,4-thiadiazole?
The InChIKey is FGJGWHDZERSGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN2OS/c1-5-13-6(9(2,3)4)7-11-8(10)14-12-7/h6H,5H2,1-4H3.
What are the key properties of 3-(1-ethoxy-2,2-dimethylpropyl)-5-iodo-1,2,4-thiadiazole?
3-(1-ethoxy-2,2-dimethylpropyl)-5-iodo-1,2,4-thiadiazole has a molecular weight of 326.20 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxy-2,2-dimethylpropyl)-5-iodo-1,2,4-thiadiazole is sourced from PubChem (CID 102618352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).