5-ethoxy-3-(2,2,2-trichloroethyl)-1,2,4-thiadiazole

C6H7Cl3N2OS — CID 70422482

IUPAC5-ethoxy-3-(2,2,2-trichloroethyl)-1,2,4-thiadiazole
SMILESCCOc1nc(CC(Cl)(Cl)Cl)ns1
InChIInChI=1S/C6H7Cl3N2OS/c1-2-12-5-10-4(11-13-5)3-6(7,8)9/h2-3H2,1H3
InChIKeyRCLCYIIKYANLFS-UHFFFAOYSA-N
MW261.56 g/mol
LogP2.85
Rot. Bonds3

About 5-ethoxy-3-(2,2,2-trichloroethyl)-1,2,4-thiadiazole

5-ethoxy-3-(2,2,2-trichloroethyl)-1,2,4-thiadiazole (PubChem CID 70422482) has the molecular formula C6H7Cl3N2OS and a molecular weight of 261.56 g/mol. Its IUPAC name is 5-ethoxy-3-(2,2,2-trichloroethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-ethoxy-3-(2,2,2-trichloroethyl)-1,2,4-thiadiazole
PubChem CID70422482
Molecular FormulaC6H7Cl3N2OS
Molecular Weight261.56 g/mol
Exact Mass259.93
IUPAC Name5-ethoxy-3-(2,2,2-trichloroethyl)-1,2,4-thiadiazole
SMILESCCOc1nc(CC(Cl)(Cl)Cl)ns1
InChIInChI=1S/C6H7Cl3N2OS/c1-2-12-5-10-4(11-13-5)3-6(7,8)9/h2-3H2,1H3
InChIKeyRCLCYIIKYANLFS-UHFFFAOYSA-N
XLogP2.85
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.56
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-(2,2,2-trichloroethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-ethoxy-3-(2,2,2-trichloroethyl)-1,2,4-thiadiazole (CID 70422482) is 5-ethoxy-3-(2,2,2-trichloroethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-ethoxy-3-(2,2,2-trichloroethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-ethoxy-3-(2,2,2-trichloroethyl)-1,2,4-thiadiazole is CCOc1nc(CC(Cl)(Cl)Cl)ns1.
What is the InChIKey of 5-ethoxy-3-(2,2,2-trichloroethyl)-1,2,4-thiadiazole?
The InChIKey is RCLCYIIKYANLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl3N2OS/c1-2-12-5-10-4(11-13-5)3-6(7,8)9/h2-3H2,1H3.
What are the key properties of 5-ethoxy-3-(2,2,2-trichloroethyl)-1,2,4-thiadiazole?
5-ethoxy-3-(2,2,2-trichloroethyl)-1,2,4-thiadiazole has a molecular weight of 261.56 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-(2,2,2-trichloroethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 70422482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).