5-chloro-3-(1-chloroethyl)-1,2,4-thiadiazole

C4H4Cl2N2S — CID 54234637

IUPAC5-chloro-3-(1-chloroethyl)-1,2,4-thiadiazole
SMILESCC(Cl)c1nsc(Cl)n1
InChIInChI=1S/C4H4Cl2N2S/c1-2(5)3-7-4(6)9-8-3/h2H,1H3
InChIKeyQLRJXMQTKOUWIR-UHFFFAOYSA-N
MW183.06 g/mol
LogP2.49
Rot. Bonds1

About 5-chloro-3-(1-chloroethyl)-1,2,4-thiadiazole

5-chloro-3-(1-chloroethyl)-1,2,4-thiadiazole (PubChem CID 54234637) has the molecular formula C4H4Cl2N2S and a molecular weight of 183.06 g/mol. Its IUPAC name is 5-chloro-3-(1-chloroethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-chloro-3-(1-chloroethyl)-1,2,4-thiadiazole
PubChem CID54234637
Molecular FormulaC4H4Cl2N2S
Molecular Weight183.06 g/mol
Exact Mass181.95
IUPAC Name5-chloro-3-(1-chloroethyl)-1,2,4-thiadiazole
SMILESCC(Cl)c1nsc(Cl)n1
InChIInChI=1S/C4H4Cl2N2S/c1-2(5)3-7-4(6)9-8-3/h2H,1H3
InChIKeyQLRJXMQTKOUWIR-UHFFFAOYSA-N
XLogP2.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.06
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-3-(1-chloroethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-chloro-3-(1-chloroethyl)-1,2,4-thiadiazole (CID 54234637) is 5-chloro-3-(1-chloroethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-chloro-3-(1-chloroethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-chloro-3-(1-chloroethyl)-1,2,4-thiadiazole is CC(Cl)c1nsc(Cl)n1.
What is the InChIKey of 5-chloro-3-(1-chloroethyl)-1,2,4-thiadiazole?
The InChIKey is QLRJXMQTKOUWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2N2S/c1-2(5)3-7-4(6)9-8-3/h2H,1H3.
What are the key properties of 5-chloro-3-(1-chloroethyl)-1,2,4-thiadiazole?
5-chloro-3-(1-chloroethyl)-1,2,4-thiadiazole has a molecular weight of 183.06 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(1-chloroethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 54234637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).