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

C5H6Cl2N2OS — CID 91161524

IUPAC3-(dichloromethyl)-5-ethoxy-1,2,4-thiadiazole
SMILESCCOc1nc(C(Cl)Cl)ns1
InChIInChI=1S/C5H6Cl2N2OS/c1-2-10-5-8-4(3(6)7)9-11-5/h3H,2H2,1H3
InChIKeyLZQVUEXCYAWNDA-UHFFFAOYSA-N
MW213.09 g/mol
LogP2.41
Rot. Bonds3

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

3-(dichloromethyl)-5-ethoxy-1,2,4-thiadiazole (PubChem CID 91161524) has the molecular formula C5H6Cl2N2OS and a molecular weight of 213.09 g/mol. Its IUPAC name is 3-(dichloromethyl)-5-ethoxy-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(dichloromethyl)-5-ethoxy-1,2,4-thiadiazole
PubChem CID91161524
Molecular FormulaC5H6Cl2N2OS
Molecular Weight213.09 g/mol
Exact Mass211.96
IUPAC Name3-(dichloromethyl)-5-ethoxy-1,2,4-thiadiazole
SMILESCCOc1nc(C(Cl)Cl)ns1
InChIInChI=1S/C5H6Cl2N2OS/c1-2-10-5-8-4(3(6)7)9-11-5/h3H,2H2,1H3
InChIKeyLZQVUEXCYAWNDA-UHFFFAOYSA-N
XLogP2.41
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.09
LogP ≤ 52.41
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 3-(dichloromethyl)-5-ethoxy-1,2,4-thiadiazole?
The IUPAC name of 3-(dichloromethyl)-5-ethoxy-1,2,4-thiadiazole (CID 91161524) is 3-(dichloromethyl)-5-ethoxy-1,2,4-thiadiazole.
What is the SMILES notation for 3-(dichloromethyl)-5-ethoxy-1,2,4-thiadiazole?
The canonical SMILES for 3-(dichloromethyl)-5-ethoxy-1,2,4-thiadiazole is CCOc1nc(C(Cl)Cl)ns1.
What is the InChIKey of 3-(dichloromethyl)-5-ethoxy-1,2,4-thiadiazole?
The InChIKey is LZQVUEXCYAWNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl2N2OS/c1-2-10-5-8-4(3(6)7)9-11-5/h3H,2H2,1H3.
What are the key properties of 3-(dichloromethyl)-5-ethoxy-1,2,4-thiadiazole?
3-(dichloromethyl)-5-ethoxy-1,2,4-thiadiazole has a molecular weight of 213.09 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dichloromethyl)-5-ethoxy-1,2,4-thiadiazole is sourced from PubChem (CID 91161524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).