4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-chlorothiadiazole

C11H16ClN3S — CID 115599251

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-chlorothiadiazole
SMILESClc1snnc1CN1CCC2CCCCC21
InChIInChI=1S/C11H16ClN3S/c12-11-9(13-14-16-11)7-15-6-5-8-3-1-2-4-10(8)15/h8,10H,1-7H2
InChIKeyUPAORATXBCXCPS-UHFFFAOYSA-N
MW257.79 g/mol
LogP2.96
Rot. Bonds2

About 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-chlorothiadiazole

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-chlorothiadiazole (PubChem CID 115599251) has the molecular formula C11H16ClN3S and a molecular weight of 257.79 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-chlorothiadiazole.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-chlorothiadiazole
PubChem CID115599251
Molecular FormulaC11H16ClN3S
Molecular Weight257.79 g/mol
Exact Mass257.08
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-chlorothiadiazole
SMILESClc1snnc1CN1CCC2CCCCC21
InChIInChI=1S/C11H16ClN3S/c12-11-9(13-14-16-11)7-15-6-5-8-3-1-2-4-10(8)15/h8,10H,1-7H2
InChIKeyUPAORATXBCXCPS-UHFFFAOYSA-N
XLogP2.96
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-chlorothiadiazole?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-chlorothiadiazole (CID 115599251) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-chlorothiadiazole.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-chlorothiadiazole?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-chlorothiadiazole is Clc1snnc1CN1CCC2CCCCC21.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-chlorothiadiazole?
The InChIKey is UPAORATXBCXCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3S/c12-11-9(13-14-16-11)7-15-6-5-8-3-1-2-4-10(8)15/h8,10H,1-7H2.
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-chlorothiadiazole?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-chlorothiadiazole has a molecular weight of 257.79 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-chlorothiadiazole is sourced from PubChem (CID 115599251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).