5-chloro-3-(1,4-dioxan-2-yl)-1,2,4-thiadiazole

C6H7ClN2O2S — CID 65356753

IUPAC5-chloro-3-(1,4-dioxan-2-yl)-1,2,4-thiadiazole
SMILESClc1nc(C2COCCO2)ns1
InChIInChI=1S/C6H7ClN2O2S/c7-6-8-5(9-12-6)4-3-10-1-2-11-4/h4H,1-3H2
InChIKeyVMLDVDKHIIFROT-UHFFFAOYSA-N
MW206.65 g/mol
LogP1.28
Rot. Bonds1

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

5-chloro-3-(1,4-dioxan-2-yl)-1,2,4-thiadiazole (PubChem CID 65356753) has the molecular formula C6H7ClN2O2S and a molecular weight of 206.65 g/mol. Its IUPAC name is 5-chloro-3-(1,4-dioxan-2-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-chloro-3-(1,4-dioxan-2-yl)-1,2,4-thiadiazole
PubChem CID65356753
Molecular FormulaC6H7ClN2O2S
Molecular Weight206.65 g/mol
Exact Mass205.99
IUPAC Name5-chloro-3-(1,4-dioxan-2-yl)-1,2,4-thiadiazole
SMILESClc1nc(C2COCCO2)ns1
InChIInChI=1S/C6H7ClN2O2S/c7-6-8-5(9-12-6)4-3-10-1-2-11-4/h4H,1-3H2
InChIKeyVMLDVDKHIIFROT-UHFFFAOYSA-N
XLogP1.28
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.65
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(1,4-dioxan-2-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-chloro-3-(1,4-dioxan-2-yl)-1,2,4-thiadiazole (CID 65356753) is 5-chloro-3-(1,4-dioxan-2-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-chloro-3-(1,4-dioxan-2-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-chloro-3-(1,4-dioxan-2-yl)-1,2,4-thiadiazole is Clc1nc(C2COCCO2)ns1.
What is the InChIKey of 5-chloro-3-(1,4-dioxan-2-yl)-1,2,4-thiadiazole?
The InChIKey is VMLDVDKHIIFROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2S/c7-6-8-5(9-12-6)4-3-10-1-2-11-4/h4H,1-3H2.
What are the key properties of 5-chloro-3-(1,4-dioxan-2-yl)-1,2,4-thiadiazole?
5-chloro-3-(1,4-dioxan-2-yl)-1,2,4-thiadiazole has a molecular weight of 206.65 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(1,4-dioxan-2-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 65356753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).