3-chloro-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole

C9H13ClN2OS — CID 102944146

IUPAC3-chloro-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole
SMILESClc1nsc(CCC2CCCCO2)n1
InChIInChI=1S/C9H13ClN2OS/c10-9-11-8(14-12-9)5-4-7-3-1-2-6-13-7/h7H,1-6H2
InChIKeyZHUFXZPYVMBWCY-UHFFFAOYSA-N
MW232.74 g/mol
LogP2.69
Rot. Bonds3

About 3-chloro-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole

3-chloro-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole (PubChem CID 102944146) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is 3-chloro-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-chloro-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole
PubChem CID102944146
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC Name3-chloro-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole
SMILESClc1nsc(CCC2CCCCO2)n1
InChIInChI=1S/C9H13ClN2OS/c10-9-11-8(14-12-9)5-4-7-3-1-2-6-13-7/h7H,1-6H2
InChIKeyZHUFXZPYVMBWCY-UHFFFAOYSA-N
XLogP2.69
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole?
The IUPAC name of 3-chloro-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole (CID 102944146) is 3-chloro-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-chloro-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole?
The canonical SMILES for 3-chloro-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole is Clc1nsc(CCC2CCCCO2)n1.
What is the InChIKey of 3-chloro-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole?
The InChIKey is ZHUFXZPYVMBWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c10-9-11-8(14-12-9)5-4-7-3-1-2-6-13-7/h7H,1-6H2.
What are the key properties of 3-chloro-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole?
3-chloro-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole has a molecular weight of 232.74 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-(oxan-2-yl)ethyl]-1,2,4-thiadiazole is sourced from PubChem (CID 102944146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).