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

C9H13IN2O2S — CID 102618725

IUPAC3-(4-ethoxyoxan-4-yl)-5-iodo-1,2,4-thiadiazole
SMILESCCOC1(c2nsc(I)n2)CCOCC1
InChIInChI=1S/C9H13IN2O2S/c1-2-14-9(3-5-13-6-4-9)7-11-8(10)15-12-7/h2-6H2,1H3
InChIKeyBUQJTQNIGSDQLR-UHFFFAOYSA-N
MW340.19 g/mol
LogP2.18
Rot. Bonds3

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

3-(4-ethoxyoxan-4-yl)-5-iodo-1,2,4-thiadiazole (PubChem CID 102618725) has the molecular formula C9H13IN2O2S and a molecular weight of 340.19 g/mol. Its IUPAC name is 3-(4-ethoxyoxan-4-yl)-5-iodo-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(4-ethoxyoxan-4-yl)-5-iodo-1,2,4-thiadiazole
PubChem CID102618725
Molecular FormulaC9H13IN2O2S
Molecular Weight340.19 g/mol
Exact Mass339.97
IUPAC Name3-(4-ethoxyoxan-4-yl)-5-iodo-1,2,4-thiadiazole
SMILESCCOC1(c2nsc(I)n2)CCOCC1
InChIInChI=1S/C9H13IN2O2S/c1-2-14-9(3-5-13-6-4-9)7-11-8(10)15-12-7/h2-6H2,1H3
InChIKeyBUQJTQNIGSDQLR-UHFFFAOYSA-N
XLogP2.18
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-3-(4-methoxyoxan-4-yl)-1,2,4-thiadiazole
CID 102618178
5-Bromo-3-(4-ethoxyoxan-4-yl)-1,2,4-thiadiazole
CID 102618273
5-Iodo-3-(1-methoxycyclohexyl)-1,2,4-thiadiazole
CID 102618348
3-(1-Ethoxycyclopentyl)-5-iodo-1,2,4-thiadiazole
CID 102618451
5-Iodo-3-(4-methoxyoxan-4-yl)-1,2,4-thiadiazole
CID 102618630
3-(3-Ethoxypentan-3-yl)-5-iodo-1,2,4-thiadiazole
CID 102618636
5-Iodo-3-(2-methyloxan-2-yl)-1,2,4-thiadiazole
CID 102618678
3-(1-Ethoxycyclohexyl)-5-iodo-1,2,4-thiadiazole
CID 102618681
5-Iodo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole
CID 102618682
5-Iodo-3-(1-methoxycyclopentyl)-1,2,4-thiadiazole
CID 102618720
3-(2-Ethoxybutan-2-yl)-5-iodo-1,2,4-thiadiazole
CID 102618730
3-(4-Methoxyoxan-4-yl)-1,2,4-thiadiazol-5-amine
CID 116744803

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyoxan-4-yl)-5-iodo-1,2,4-thiadiazole?
The IUPAC name of 3-(4-ethoxyoxan-4-yl)-5-iodo-1,2,4-thiadiazole (CID 102618725) is 3-(4-ethoxyoxan-4-yl)-5-iodo-1,2,4-thiadiazole.
What is the SMILES notation for 3-(4-ethoxyoxan-4-yl)-5-iodo-1,2,4-thiadiazole?
The canonical SMILES for 3-(4-ethoxyoxan-4-yl)-5-iodo-1,2,4-thiadiazole is CCOC1(c2nsc(I)n2)CCOCC1.
What is the InChIKey of 3-(4-ethoxyoxan-4-yl)-5-iodo-1,2,4-thiadiazole?
The InChIKey is BUQJTQNIGSDQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O2S/c1-2-14-9(3-5-13-6-4-9)7-11-8(10)15-12-7/h2-6H2,1H3.
What are the key properties of 3-(4-ethoxyoxan-4-yl)-5-iodo-1,2,4-thiadiazole?
3-(4-ethoxyoxan-4-yl)-5-iodo-1,2,4-thiadiazole has a molecular weight of 340.19 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyoxan-4-yl)-5-iodo-1,2,4-thiadiazole is sourced from PubChem (CID 102618725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).