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

C9H15IN2OS — CID 102618636

IUPAC3-(3-ethoxypentan-3-yl)-5-iodo-1,2,4-thiadiazole
SMILESCCOC(CC)(CC)c1nsc(I)n1
InChIInChI=1S/C9H15IN2OS/c1-4-9(5-2,13-6-3)7-11-8(10)14-12-7/h4-6H2,1-3H3
InChIKeyURLXXRGJGLXPCV-UHFFFAOYSA-N
MW326.20 g/mol
LogP3.19
Rot. Bonds5

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

3-(3-ethoxypentan-3-yl)-5-iodo-1,2,4-thiadiazole (PubChem CID 102618636) has the molecular formula C9H15IN2OS and a molecular weight of 326.20 g/mol. Its IUPAC name is 3-(3-ethoxypentan-3-yl)-5-iodo-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(3-ethoxypentan-3-yl)-5-iodo-1,2,4-thiadiazole
PubChem CID102618636
Molecular FormulaC9H15IN2OS
Molecular Weight326.20 g/mol
Exact Mass325.99
IUPAC Name3-(3-ethoxypentan-3-yl)-5-iodo-1,2,4-thiadiazole
SMILESCCOC(CC)(CC)c1nsc(I)n1
InChIInChI=1S/C9H15IN2OS/c1-4-9(5-2,13-6-3)7-11-8(10)14-12-7/h4-6H2,1-3H3
InChIKeyURLXXRGJGLXPCV-UHFFFAOYSA-N
XLogP3.19
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 53.19
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-(2-Ethoxypropan-2-yl)-5-methyl-1,2,4-thiadiazole
CID 135170706
5-Bromo-3-(1-ethoxy-2-methylpropyl)-1,2,4-thiadiazole
CID 102617952
5-Bromo-3-(2-ethoxypropan-2-yl)-1,2,4-thiadiazole
CID 102618182
5-Bromo-3-(3-ethoxypentan-3-yl)-1,2,4-thiadiazole
CID 102618186
5-Bromo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole
CID 102618229
5-Bromo-3-(2-methoxybutan-2-yl)-1,2,4-thiadiazole
CID 102618271
5-Bromo-3-(2-ethoxybutan-2-yl)-1,2,4-thiadiazole
CID 102618279
5-Iodo-3-(1-methoxycyclohexyl)-1,2,4-thiadiazole
CID 102618348
5-Iodo-3-(1-methoxy-2-methylpropyl)-1,2,4-thiadiazole
CID 102618349
3-(1-Ethoxy-2,2-dimethylpropyl)-5-iodo-1,2,4-thiadiazole
CID 102618352
5-Iodo-3-(2-methyloxolan-2-yl)-1,2,4-thiadiazole
CID 102618381
3-(1-Ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole
CID 102618411

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypentan-3-yl)-5-iodo-1,2,4-thiadiazole?
The IUPAC name of 3-(3-ethoxypentan-3-yl)-5-iodo-1,2,4-thiadiazole (CID 102618636) is 3-(3-ethoxypentan-3-yl)-5-iodo-1,2,4-thiadiazole.
What is the SMILES notation for 3-(3-ethoxypentan-3-yl)-5-iodo-1,2,4-thiadiazole?
The canonical SMILES for 3-(3-ethoxypentan-3-yl)-5-iodo-1,2,4-thiadiazole is CCOC(CC)(CC)c1nsc(I)n1.
What is the InChIKey of 3-(3-ethoxypentan-3-yl)-5-iodo-1,2,4-thiadiazole?
The InChIKey is URLXXRGJGLXPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN2OS/c1-4-9(5-2,13-6-3)7-11-8(10)14-12-7/h4-6H2,1-3H3.
What are the key properties of 3-(3-ethoxypentan-3-yl)-5-iodo-1,2,4-thiadiazole?
3-(3-ethoxypentan-3-yl)-5-iodo-1,2,4-thiadiazole has a molecular weight of 326.20 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypentan-3-yl)-5-iodo-1,2,4-thiadiazole is sourced from PubChem (CID 102618636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).