2-(1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazole

C10H14N2S — CID 54296414

IUPAC2-(1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazole
SMILESc1nnc(C23CCC(CC2)CC3)s1
InChIInChI=1S/C10H14N2S/c1-4-10(9-12-11-7-13-9)5-2-8(1)3-6-10/h7-8H,1-6H2
InChIKeyROCGGYQXTHCTPC-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.76
Rot. Bonds1

About 2-(1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazole

2-(1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazole (PubChem CID 54296414) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is 2-(1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazole
PubChem CID54296414
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name2-(1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazole
SMILESc1nnc(C23CCC(CC2)CC3)s1
InChIInChI=1S/C10H14N2S/c1-4-10(9-12-11-7-13-9)5-2-8(1)3-6-10/h7-8H,1-6H2
InChIKeyROCGGYQXTHCTPC-UHFFFAOYSA-N
XLogP2.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazole (CID 54296414) is 2-(1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazole is c1nnc(C23CCC(CC2)CC3)s1.
What is the InChIKey of 2-(1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazole?
The InChIKey is ROCGGYQXTHCTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S/c1-4-10(9-12-11-7-13-9)5-2-8(1)3-6-10/h7-8H,1-6H2.
What are the key properties of 2-(1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazole?
2-(1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazole has a molecular weight of 194.30 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 54296414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).