3-(1-azabicyclo[3.2.1]octan-2-yl)-4-chloro-1,2,5-thiadiazole

C9H12ClN3S — CID 140968368

IUPAC3-(1-azabicyclo[3.2.1]octan-2-yl)-4-chloro-1,2,5-thiadiazole
SMILESClc1nsnc1C1CCC2CCN1C2
InChIInChI=1S/C9H12ClN3S/c10-9-8(11-14-12-9)7-2-1-6-3-4-13(7)5-6/h6-7H,1-5H2
InChIKeyRPYLFIVEEIQWFL-UHFFFAOYSA-N
MW229.74 g/mol
LogP2.35
Rot. Bonds1

About 3-(1-azabicyclo[3.2.1]octan-2-yl)-4-chloro-1,2,5-thiadiazole

3-(1-azabicyclo[3.2.1]octan-2-yl)-4-chloro-1,2,5-thiadiazole (PubChem CID 140968368) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is 3-(1-azabicyclo[3.2.1]octan-2-yl)-4-chloro-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-azabicyclo[3.2.1]octan-2-yl)-4-chloro-1,2,5-thiadiazole
PubChem CID140968368
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC Name3-(1-azabicyclo[3.2.1]octan-2-yl)-4-chloro-1,2,5-thiadiazole
SMILESClc1nsnc1C1CCC2CCN1C2
InChIInChI=1S/C9H12ClN3S/c10-9-8(11-14-12-9)7-2-1-6-3-4-13(7)5-6/h6-7H,1-5H2
InChIKeyRPYLFIVEEIQWFL-UHFFFAOYSA-N
XLogP2.35
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.74
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[3.2.1]octan-2-yl)-4-chloro-1,2,5-thiadiazole?
The IUPAC name of 3-(1-azabicyclo[3.2.1]octan-2-yl)-4-chloro-1,2,5-thiadiazole (CID 140968368) is 3-(1-azabicyclo[3.2.1]octan-2-yl)-4-chloro-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-azabicyclo[3.2.1]octan-2-yl)-4-chloro-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-azabicyclo[3.2.1]octan-2-yl)-4-chloro-1,2,5-thiadiazole is Clc1nsnc1C1CCC2CCN1C2.
What is the InChIKey of 3-(1-azabicyclo[3.2.1]octan-2-yl)-4-chloro-1,2,5-thiadiazole?
The InChIKey is RPYLFIVEEIQWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3S/c10-9-8(11-14-12-9)7-2-1-6-3-4-13(7)5-6/h6-7H,1-5H2.
What are the key properties of 3-(1-azabicyclo[3.2.1]octan-2-yl)-4-chloro-1,2,5-thiadiazole?
3-(1-azabicyclo[3.2.1]octan-2-yl)-4-chloro-1,2,5-thiadiazole has a molecular weight of 229.74 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[3.2.1]octan-2-yl)-4-chloro-1,2,5-thiadiazole is sourced from PubChem (CID 140968368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).