5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazole

C9H12N2S — CID 89324242

IUPAC5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazole
SMILESc1nsc(C2CC3CCC2C3)n1
InChIInChI=1S/C9H12N2S/c1-2-7-3-6(1)4-8(7)9-10-5-11-12-9/h5-8H,1-4H2
InChIKeyMBRXYGMHEDCWAS-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.44
Rot. Bonds1

About 5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazole

5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazole (PubChem CID 89324242) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazole
PubChem CID89324242
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazole
SMILESc1nsc(C2CC3CCC2C3)n1
InChIInChI=1S/C9H12N2S/c1-2-7-3-6(1)4-8(7)9-10-5-11-12-9/h5-8H,1-4H2
InChIKeyMBRXYGMHEDCWAS-UHFFFAOYSA-N
XLogP2.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazole?
The IUPAC name of 5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazole (CID 89324242) is 5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazole is c1nsc(C2CC3CCC2C3)n1.
What is the InChIKey of 5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazole?
The InChIKey is MBRXYGMHEDCWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-2-7-3-6(1)4-8(7)9-10-5-11-12-9/h5-8H,1-4H2.
What are the key properties of 5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazole?
5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazole has a molecular weight of 180.28 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-thiadiazole is sourced from PubChem (CID 89324242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).