3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole

C15H25N3OS2 — CID 10758615

IUPAC3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole
SMILESCCCCCCSc1nsnc1O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C15H25N3OS2/c1-2-3-4-5-10-20-15-14(16-21-17-15)19-13-11-18-8-6-12(13)7-9-18/h12-13H,2-11H2,1H3/t13-/m1/s1
InChIKeyQFNZGJLFACGDSQ-CYBMUJFWSA-N
MW327.52 g/mol
LogP3.68
Rot. Bonds8

About 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole

3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole (PubChem CID 10758615) has the molecular formula C15H25N3OS2 and a molecular weight of 327.52 g/mol. Its IUPAC name is 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole
PubChem CID10758615
Molecular FormulaC15H25N3OS2
Molecular Weight327.52 g/mol
Exact Mass327.14
IUPAC Name3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole
SMILESCCCCCCSc1nsnc1O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C15H25N3OS2/c1-2-3-4-5-10-20-15-14(16-21-17-15)19-13-11-18-8-6-12(13)7-9-18/h12-13H,2-11H2,1H3/t13-/m1/s1
InChIKeyQFNZGJLFACGDSQ-CYBMUJFWSA-N
XLogP3.68
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole?
The IUPAC name of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole (CID 10758615) is 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole.
What is the SMILES notation for 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole?
The canonical SMILES for 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole is CCCCCCSc1nsnc1O[C@@H]1CN2CCC1CC2.
What is the InChIKey of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole?
The InChIKey is QFNZGJLFACGDSQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H25N3OS2/c1-2-3-4-5-10-20-15-14(16-21-17-15)19-13-11-18-8-6-12(13)7-9-18/h12-13H,2-11H2,1H3/t13-/m1/s1.
What are the key properties of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole?
3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole has a molecular weight of 327.52 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-4-hexylsulfanyl-1,2,5-thiadiazole is sourced from PubChem (CID 10758615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).