3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-chloro-1,2,5-thiadiazole

C11H16ClN3S — CID 43808328

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-chloro-1,2,5-thiadiazole
SMILESClc1nsnc1N1CCC2CCCCC2C1
InChIInChI=1S/C11H16ClN3S/c12-10-11(14-16-13-10)15-6-5-8-3-1-2-4-9(8)7-15/h8-9H,1-7H2
InChIKeyRCHUOPVUQYOBES-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.21
Rot. Bonds1

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-chloro-1,2,5-thiadiazole

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-chloro-1,2,5-thiadiazole (PubChem CID 43808328) has the molecular formula C11H16ClN3S and a molecular weight of 257.79 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-chloro-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-chloro-1,2,5-thiadiazole
PubChem CID43808328
Molecular FormulaC11H16ClN3S
Molecular Weight257.79 g/mol
Exact Mass257.08
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-chloro-1,2,5-thiadiazole
SMILESClc1nsnc1N1CCC2CCCCC2C1
InChIInChI=1S/C11H16ClN3S/c12-10-11(14-16-13-10)15-6-5-8-3-1-2-4-9(8)7-15/h8-9H,1-7H2
InChIKeyRCHUOPVUQYOBES-UHFFFAOYSA-N
XLogP3.21
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-chloro-1,2,5-thiadiazole?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-chloro-1,2,5-thiadiazole (CID 43808328) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-chloro-1,2,5-thiadiazole.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-chloro-1,2,5-thiadiazole?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-chloro-1,2,5-thiadiazole is Clc1nsnc1N1CCC2CCCCC2C1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-chloro-1,2,5-thiadiazole?
The InChIKey is RCHUOPVUQYOBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3S/c12-10-11(14-16-13-10)15-6-5-8-3-1-2-4-9(8)7-15/h8-9H,1-7H2.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-chloro-1,2,5-thiadiazole?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-chloro-1,2,5-thiadiazole has a molecular weight of 257.79 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-chloro-1,2,5-thiadiazole is sourced from PubChem (CID 43808328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).