3-(2-bicyclo[2.2.1]heptanyloxy)-4-propylsulfanyl-1,2,5-thiadiazole

C12H18N2OS2 — CID 70218522

IUPAC3-(2-bicyclo[2.2.1]heptanyloxy)-4-propylsulfanyl-1,2,5-thiadiazole
SMILESCCCSc1nsnc1OC1CC2CCC1C2
InChIInChI=1S/C12H18N2OS2/c1-2-5-16-12-11(13-17-14-12)15-10-7-8-3-4-9(10)6-8/h8-10H,2-7H2,1H3
InChIKeyJLGBFFYAKDUXKD-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.61
Rot. Bonds5

About 3-(2-bicyclo[2.2.1]heptanyloxy)-4-propylsulfanyl-1,2,5-thiadiazole

3-(2-bicyclo[2.2.1]heptanyloxy)-4-propylsulfanyl-1,2,5-thiadiazole (PubChem CID 70218522) has the molecular formula C12H18N2OS2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyloxy)-4-propylsulfanyl-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyloxy)-4-propylsulfanyl-1,2,5-thiadiazole
PubChem CID70218522
Molecular FormulaC12H18N2OS2
Molecular Weight270.42 g/mol
Exact Mass270.09
IUPAC Name3-(2-bicyclo[2.2.1]heptanyloxy)-4-propylsulfanyl-1,2,5-thiadiazole
SMILESCCCSc1nsnc1OC1CC2CCC1C2
InChIInChI=1S/C12H18N2OS2/c1-2-5-16-12-11(13-17-14-12)15-10-7-8-3-4-9(10)6-8/h8-10H,2-7H2,1H3
InChIKeyJLGBFFYAKDUXKD-UHFFFAOYSA-N
XLogP3.61
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyloxy)-4-propylsulfanyl-1,2,5-thiadiazole?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyloxy)-4-propylsulfanyl-1,2,5-thiadiazole (CID 70218522) is 3-(2-bicyclo[2.2.1]heptanyloxy)-4-propylsulfanyl-1,2,5-thiadiazole.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyloxy)-4-propylsulfanyl-1,2,5-thiadiazole?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyloxy)-4-propylsulfanyl-1,2,5-thiadiazole is CCCSc1nsnc1OC1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyloxy)-4-propylsulfanyl-1,2,5-thiadiazole?
The InChIKey is JLGBFFYAKDUXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS2/c1-2-5-16-12-11(13-17-14-12)15-10-7-8-3-4-9(10)6-8/h8-10H,2-7H2,1H3.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyloxy)-4-propylsulfanyl-1,2,5-thiadiazole?
3-(2-bicyclo[2.2.1]heptanyloxy)-4-propylsulfanyl-1,2,5-thiadiazole has a molecular weight of 270.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyloxy)-4-propylsulfanyl-1,2,5-thiadiazole is sourced from PubChem (CID 70218522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).