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

C5H7ClN2OS — CID 19832745

IUPAC3-(chloromethyl)-5-ethoxy-1,2,4-thiadiazole
SMILESCCOc1nc(CCl)ns1
InChIInChI=1S/C5H7ClN2OS/c1-2-9-5-7-4(3-6)8-10-5/h2-3H2,1H3
InChIKeyYCURDACPDDZOMK-UHFFFAOYSA-N
MW178.64 g/mol
LogP1.68
Rot. Bonds3

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

3-(chloromethyl)-5-ethoxy-1,2,4-thiadiazole (PubChem CID 19832745) has the molecular formula C5H7ClN2OS and a molecular weight of 178.64 g/mol. Its IUPAC name is 3-(chloromethyl)-5-ethoxy-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-ethoxy-1,2,4-thiadiazole
PubChem CID19832745
Molecular FormulaC5H7ClN2OS
Molecular Weight178.64 g/mol
Exact Mass178.00
IUPAC Name3-(chloromethyl)-5-ethoxy-1,2,4-thiadiazole
SMILESCCOc1nc(CCl)ns1
InChIInChI=1S/C5H7ClN2OS/c1-2-9-5-7-4(3-6)8-10-5/h2-3H2,1H3
InChIKeyYCURDACPDDZOMK-UHFFFAOYSA-N
XLogP1.68
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.64
LogP ≤ 51.68
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-(chloromethyl)-5-ethoxy-1,2,4-thiadiazole?
The IUPAC name of 3-(chloromethyl)-5-ethoxy-1,2,4-thiadiazole (CID 19832745) is 3-(chloromethyl)-5-ethoxy-1,2,4-thiadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-ethoxy-1,2,4-thiadiazole?
The canonical SMILES for 3-(chloromethyl)-5-ethoxy-1,2,4-thiadiazole is CCOc1nc(CCl)ns1.
What is the InChIKey of 3-(chloromethyl)-5-ethoxy-1,2,4-thiadiazole?
The InChIKey is YCURDACPDDZOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2OS/c1-2-9-5-7-4(3-6)8-10-5/h2-3H2,1H3.
What are the key properties of 3-(chloromethyl)-5-ethoxy-1,2,4-thiadiazole?
3-(chloromethyl)-5-ethoxy-1,2,4-thiadiazole has a molecular weight of 178.64 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-ethoxy-1,2,4-thiadiazole is sourced from PubChem (CID 19832745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).