3-(1-ethoxybutyl)-5-iodo-1,2,4-thiadiazole

C8H13IN2OS — CID 102618570

IUPAC3-(1-ethoxybutyl)-5-iodo-1,2,4-thiadiazole
SMILESCCCC(OCC)c1nsc(I)n1
InChIInChI=1S/C8H13IN2OS/c1-3-5-6(12-4-2)7-10-8(9)13-11-7/h6H,3-5H2,1-2H3
InChIKeyQREUPAOHHNUUPB-UHFFFAOYSA-N
MW312.18 g/mol
LogP3.02
Rot. Bonds5

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

3-(1-ethoxybutyl)-5-iodo-1,2,4-thiadiazole (PubChem CID 102618570) has the molecular formula C8H13IN2OS and a molecular weight of 312.18 g/mol. Its IUPAC name is 3-(1-ethoxybutyl)-5-iodo-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(1-ethoxybutyl)-5-iodo-1,2,4-thiadiazole
PubChem CID102618570
Molecular FormulaC8H13IN2OS
Molecular Weight312.18 g/mol
Exact Mass311.98
IUPAC Name3-(1-ethoxybutyl)-5-iodo-1,2,4-thiadiazole
SMILESCCCC(OCC)c1nsc(I)n1
InChIInChI=1S/C8H13IN2OS/c1-3-5-6(12-4-2)7-10-8(9)13-11-7/h6H,3-5H2,1-2H3
InChIKeyQREUPAOHHNUUPB-UHFFFAOYSA-N
XLogP3.02
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 53.02
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-(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-ethoxy-2-methylpropyl)-1,2,4-thiadiazole
CID 102617952
5-Bromo-3-(1-ethoxyethyl)-1,2,4-thiadiazole
CID 102617980
5-Bromo-3-(1-methoxypropyl)-1,2,4-thiadiazole
CID 102618114
5-Bromo-3-(1-ethoxybutyl)-1,2,4-thiadiazole
CID 102618119
5-Bromo-3-(1-ethoxypropyl)-1,2,4-thiadiazole
CID 102618120
5-Bromo-3-(1-methoxybutyl)-1,2,4-thiadiazole
CID 102618277
5-Bromo-3-[cyclopropyl(ethoxy)methyl]-1,2,4-thiadiazole
CID 102618281
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
3-(1-Ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole
CID 102618411

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxybutyl)-5-iodo-1,2,4-thiadiazole?
The IUPAC name of 3-(1-ethoxybutyl)-5-iodo-1,2,4-thiadiazole (CID 102618570) is 3-(1-ethoxybutyl)-5-iodo-1,2,4-thiadiazole.
What is the SMILES notation for 3-(1-ethoxybutyl)-5-iodo-1,2,4-thiadiazole?
The canonical SMILES for 3-(1-ethoxybutyl)-5-iodo-1,2,4-thiadiazole is CCCC(OCC)c1nsc(I)n1.
What is the InChIKey of 3-(1-ethoxybutyl)-5-iodo-1,2,4-thiadiazole?
The InChIKey is QREUPAOHHNUUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IN2OS/c1-3-5-6(12-4-2)7-10-8(9)13-11-7/h6H,3-5H2,1-2H3.
What are the key properties of 3-(1-ethoxybutyl)-5-iodo-1,2,4-thiadiazole?
3-(1-ethoxybutyl)-5-iodo-1,2,4-thiadiazole has a molecular weight of 312.18 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxybutyl)-5-iodo-1,2,4-thiadiazole is sourced from PubChem (CID 102618570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).