3-[dichloro(fluoro)methyl]-5-ethoxy-1,2,4-thiadiazole

C5H5Cl2FN2OS — CID 119097174

IUPAC3-[dichloro(fluoro)methyl]-5-ethoxy-1,2,4-thiadiazole
SMILESCCOc1nc(C(F)(Cl)Cl)ns1
InChIInChI=1S/C5H5Cl2FN2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3
InChIKeyJFGUNJVGUOXWNI-UHFFFAOYSA-N
MW231.08 g/mol
LogP2.49
Rot. Bonds3

About 3-[dichloro(fluoro)methyl]-5-ethoxy-1,2,4-thiadiazole

3-[dichloro(fluoro)methyl]-5-ethoxy-1,2,4-thiadiazole (PubChem CID 119097174) has the molecular formula C5H5Cl2FN2OS and a molecular weight of 231.08 g/mol. Its IUPAC name is 3-[dichloro(fluoro)methyl]-5-ethoxy-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[dichloro(fluoro)methyl]-5-ethoxy-1,2,4-thiadiazole
PubChem CID119097174
Molecular FormulaC5H5Cl2FN2OS
Molecular Weight231.08 g/mol
Exact Mass229.95
IUPAC Name3-[dichloro(fluoro)methyl]-5-ethoxy-1,2,4-thiadiazole
SMILESCCOc1nc(C(F)(Cl)Cl)ns1
InChIInChI=1S/C5H5Cl2FN2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3
InChIKeyJFGUNJVGUOXWNI-UHFFFAOYSA-N
XLogP2.49
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Etridiazole
CID 17432
5-Ethoxy-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 13337753
3-(Dichloromethyl)-5-ethoxy-1,2,4-thiadiazole
CID 91161524
3-Chloromethyl-5-ethoxy-1,2,4-thiadiazole
CID 19832745
3-Ethoxy-5-trichloromethyl-1,2,4-thiadiazole
CID 67287315
3-Methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-thiadiazole
CID 126954286
5-(2,2-Difluoroethoxy)-3-methyl-1,2,4-thiadiazole
CID 126954289
5-Ethoxy-3-(2,2,2-trichloroethyl)-1,2,4-thiadiazole
CID 70422482
5-Methoxy-3-(trichloromethyl)-1,2,4-thiadiazole
CID 154144668

Frequently Asked Questions

What is the IUPAC name of 3-[dichloro(fluoro)methyl]-5-ethoxy-1,2,4-thiadiazole?
The IUPAC name of 3-[dichloro(fluoro)methyl]-5-ethoxy-1,2,4-thiadiazole (CID 119097174) is 3-[dichloro(fluoro)methyl]-5-ethoxy-1,2,4-thiadiazole.
What is the SMILES notation for 3-[dichloro(fluoro)methyl]-5-ethoxy-1,2,4-thiadiazole?
The canonical SMILES for 3-[dichloro(fluoro)methyl]-5-ethoxy-1,2,4-thiadiazole is CCOc1nc(C(F)(Cl)Cl)ns1.
What is the InChIKey of 3-[dichloro(fluoro)methyl]-5-ethoxy-1,2,4-thiadiazole?
The InChIKey is JFGUNJVGUOXWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Cl2FN2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3.
What are the key properties of 3-[dichloro(fluoro)methyl]-5-ethoxy-1,2,4-thiadiazole?
3-[dichloro(fluoro)methyl]-5-ethoxy-1,2,4-thiadiazole has a molecular weight of 231.08 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dichloro(fluoro)methyl]-5-ethoxy-1,2,4-thiadiazole is sourced from PubChem (CID 119097174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).