5-[(5-chlorothiadiazol-4-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane

C8H10ClN3S2 — CID 130750114

IUPAC5-[(5-chlorothiadiazol-4-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane
SMILESClc1snnc1CN1CC2CC1CS2
InChIInChI=1S/C8H10ClN3S2/c9-8-7(10-11-14-8)3-12-2-6-1-5(12)4-13-6/h5-6H,1-4H2
InChIKeyLAGBZEZGLLYHJE-UHFFFAOYSA-N
MW247.78 g/mol
LogP1.88
Rot. Bonds2

About 5-[(5-chlorothiadiazol-4-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane

5-[(5-chlorothiadiazol-4-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane (PubChem CID 130750114) has the molecular formula C8H10ClN3S2 and a molecular weight of 247.78 g/mol. Its IUPAC name is 5-[(5-chlorothiadiazol-4-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-[(5-chlorothiadiazol-4-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane
PubChem CID130750114
Molecular FormulaC8H10ClN3S2
Molecular Weight247.78 g/mol
Exact Mass247.00
IUPAC Name5-[(5-chlorothiadiazol-4-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane
SMILESClc1snnc1CN1CC2CC1CS2
InChIInChI=1S/C8H10ClN3S2/c9-8-7(10-11-14-8)3-12-2-6-1-5(12)4-13-6/h5-6H,1-4H2
InChIKeyLAGBZEZGLLYHJE-UHFFFAOYSA-N
XLogP1.88
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.78
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chlorothiadiazol-4-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-[(5-chlorothiadiazol-4-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane (CID 130750114) is 5-[(5-chlorothiadiazol-4-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-[(5-chlorothiadiazol-4-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-[(5-chlorothiadiazol-4-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane is Clc1snnc1CN1CC2CC1CS2.
What is the InChIKey of 5-[(5-chlorothiadiazol-4-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane?
The InChIKey is LAGBZEZGLLYHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3S2/c9-8-7(10-11-14-8)3-12-2-6-1-5(12)4-13-6/h5-6H,1-4H2.
What are the key properties of 5-[(5-chlorothiadiazol-4-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane?
5-[(5-chlorothiadiazol-4-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane has a molecular weight of 247.78 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chlorothiadiazol-4-yl)methyl]-2-thia-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 130750114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).