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

C16H26N2O2S2 — CID 23294141

IUPAC3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole
SMILESCCCC(CCOc1nsnc1OC12CCC(CC1)C2)SC
InChIInChI=1S/C16H26N2O2S2/c1-3-4-13(21-2)7-10-19-14-15(18-22-17-14)20-16-8-5-12(11-16)6-9-16/h12-13H,3-11H2,1-2H3
InChIKeyQBAYOVMIDGXJQI-UHFFFAOYSA-N
MW342.53 g/mol
LogP4.55
Rot. Bonds9

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

3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole (PubChem CID 23294141) has the molecular formula C16H26N2O2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is 3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole
PubChem CID23294141
Molecular FormulaC16H26N2O2S2
Molecular Weight342.53 g/mol
Exact Mass342.14
IUPAC Name3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole
SMILESCCCC(CCOc1nsnc1OC12CCC(CC1)C2)SC
InChIInChI=1S/C16H26N2O2S2/c1-3-4-13(21-2)7-10-19-14-15(18-22-17-14)20-16-8-5-12(11-16)6-9-16/h12-13H,3-11H2,1-2H3
InChIKeyQBAYOVMIDGXJQI-UHFFFAOYSA-N
XLogP4.55
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole?
The IUPAC name of 3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole (CID 23294141) is 3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole is CCCC(CCOc1nsnc1OC12CCC(CC1)C2)SC.
What is the InChIKey of 3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole?
The InChIKey is QBAYOVMIDGXJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S2/c1-3-4-13(21-2)7-10-19-14-15(18-22-17-14)20-16-8-5-12(11-16)6-9-16/h12-13H,3-11H2,1-2H3.
What are the key properties of 3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole?
3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole has a molecular weight of 342.53 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bicyclo[2.2.1]heptanyloxy)-4-(3-methylsulfanylhexoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 23294141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).