3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-but-2-ynoxy-1,2,5-thiadiazole

C13H16N2O2S — CID 57243398

IUPAC3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-but-2-ynoxy-1,2,5-thiadiazole
SMILESCC#CCOc1nsnc1O[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C13H16N2O2S/c1-2-3-6-16-12-13(15-18-14-12)17-11-8-9-4-5-10(11)7-9/h9-11H,4-8H2,1H3/t9-,10+,11+/m0/s1
InChIKeyJIUIIYGWCMUJIB-HBNTYKKESA-N
MW264.35 g/mol
LogP2.51
Rot. Bonds4

About 3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-but-2-ynoxy-1,2,5-thiadiazole

3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-but-2-ynoxy-1,2,5-thiadiazole (PubChem CID 57243398) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-but-2-ynoxy-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-but-2-ynoxy-1,2,5-thiadiazole
PubChem CID57243398
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-but-2-ynoxy-1,2,5-thiadiazole
SMILESCC#CCOc1nsnc1O[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C13H16N2O2S/c1-2-3-6-16-12-13(15-18-14-12)17-11-8-9-4-5-10(11)7-9/h9-11H,4-8H2,1H3/t9-,10+,11+/m0/s1
InChIKeyJIUIIYGWCMUJIB-HBNTYKKESA-N
XLogP2.51
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-but-2-ynoxy-1,2,5-thiadiazole?
The IUPAC name of 3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-but-2-ynoxy-1,2,5-thiadiazole (CID 57243398) is 3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-but-2-ynoxy-1,2,5-thiadiazole.
What is the SMILES notation for 3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-but-2-ynoxy-1,2,5-thiadiazole?
The canonical SMILES for 3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-but-2-ynoxy-1,2,5-thiadiazole is CC#CCOc1nsnc1O[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-but-2-ynoxy-1,2,5-thiadiazole?
The InChIKey is JIUIIYGWCMUJIB-HBNTYKKESA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-2-3-6-16-12-13(15-18-14-12)17-11-8-9-4-5-10(11)7-9/h9-11H,4-8H2,1H3/t9-,10+,11+/m0/s1.
What are the key properties of 3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-but-2-ynoxy-1,2,5-thiadiazole?
3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-but-2-ynoxy-1,2,5-thiadiazole has a molecular weight of 264.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-but-2-ynoxy-1,2,5-thiadiazole is sourced from PubChem (CID 57243398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).