5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole

C6H6F3IN2OS — CID 103151211

IUPAC5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole
SMILESFC(F)(F)COCCc1nsc(I)n1
InChIInChI=1S/C6H6F3IN2OS/c7-6(8,9)3-13-2-1-4-11-5(10)14-12-4/h1-3H2
InChIKeyIPZONWYBUKRPOP-UHFFFAOYSA-N
MW338.09 g/mol
LogP2.26
Rot. Bonds4

About 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole

5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole (PubChem CID 103151211) has the molecular formula C6H6F3IN2OS and a molecular weight of 338.09 g/mol. Its IUPAC name is 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole
PubChem CID103151211
Molecular FormulaC6H6F3IN2OS
Molecular Weight338.09 g/mol
Exact Mass337.92
IUPAC Name5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole
SMILESFC(F)(F)COCCc1nsc(I)n1
InChIInChI=1S/C6H6F3IN2OS/c7-6(8,9)3-13-2-1-4-11-5(10)14-12-4/h1-3H2
InChIKeyIPZONWYBUKRPOP-UHFFFAOYSA-N
XLogP2.26
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.09
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Iodo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole
CID 102618331
5-Iodo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole
CID 102618608
3-[2-(2,2-Difluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 103146580
3-[2-(2,2,2-Trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 103146581
5-Chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole
CID 103151207
5-Chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-thiadiazole
CID 103151208
5-Bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole
CID 103151209
5-Bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-thiadiazole
CID 103151210
3-[2-(2,2-Difluoroethoxy)ethyl]-5-iodo-1,2,4-thiadiazole
CID 103151212
5-Iodo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole
CID 103476980
5-Iodo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole
CID 103476981
3-Methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-thiadiazole
CID 126954286

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole?
The IUPAC name of 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole (CID 103151211) is 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole is FC(F)(F)COCCc1nsc(I)n1.
What is the InChIKey of 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole?
The InChIKey is IPZONWYBUKRPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3IN2OS/c7-6(8,9)3-13-2-1-4-11-5(10)14-12-4/h1-3H2.
What are the key properties of 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole?
5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole has a molecular weight of 338.09 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole is sourced from PubChem (CID 103151211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).