2-(trifluoromethylsulfanyloxy)-4,5,6,7,8,9-hexahydropyrazolo[1,5-a][1,4]diazocine

C9H12F3N3OS — CID 164858857

IUPAC2-(trifluoromethylsulfanyloxy)-4,5,6,7,8,9-hexahydropyrazolo[1,5-a][1,4]diazocine
SMILESFC(F)(F)SOc1cc2n(n1)CCCCNC2
InChIInChI=1S/C9H12F3N3OS/c10-9(11,12)17-16-8-5-7-6-13-3-1-2-4-15(7)14-8/h5,13H,1-4,6H2
InChIKeyDMUJIXCDBHWNSM-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.31
Rot. Bonds2

About 2-(trifluoromethylsulfanyloxy)-4,5,6,7,8,9-hexahydropyrazolo[1,5-a][1,4]diazocine

2-(trifluoromethylsulfanyloxy)-4,5,6,7,8,9-hexahydropyrazolo[1,5-a][1,4]diazocine (PubChem CID 164858857) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyloxy)-4,5,6,7,8,9-hexahydropyrazolo[1,5-a][1,4]diazocine.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyloxy)-4,5,6,7,8,9-hexahydropyrazolo[1,5-a][1,4]diazocine
PubChem CID164858857
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC Name2-(trifluoromethylsulfanyloxy)-4,5,6,7,8,9-hexahydropyrazolo[1,5-a][1,4]diazocine
SMILESFC(F)(F)SOc1cc2n(n1)CCCCNC2
InChIInChI=1S/C9H12F3N3OS/c10-9(11,12)17-16-8-5-7-6-13-3-1-2-4-15(7)14-8/h5,13H,1-4,6H2
InChIKeyDMUJIXCDBHWNSM-UHFFFAOYSA-N
XLogP2.31
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanyloxy)-4,5,6,7,8,9-hexahydropyrazolo[1,5-a][1,4]diazocine?
The IUPAC name of 2-(trifluoromethylsulfanyloxy)-4,5,6,7,8,9-hexahydropyrazolo[1,5-a][1,4]diazocine (CID 164858857) is 2-(trifluoromethylsulfanyloxy)-4,5,6,7,8,9-hexahydropyrazolo[1,5-a][1,4]diazocine.
What is the SMILES notation for 2-(trifluoromethylsulfanyloxy)-4,5,6,7,8,9-hexahydropyrazolo[1,5-a][1,4]diazocine?
The canonical SMILES for 2-(trifluoromethylsulfanyloxy)-4,5,6,7,8,9-hexahydropyrazolo[1,5-a][1,4]diazocine is FC(F)(F)SOc1cc2n(n1)CCCCNC2.
What is the InChIKey of 2-(trifluoromethylsulfanyloxy)-4,5,6,7,8,9-hexahydropyrazolo[1,5-a][1,4]diazocine?
The InChIKey is DMUJIXCDBHWNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS/c10-9(11,12)17-16-8-5-7-6-13-3-1-2-4-15(7)14-8/h5,13H,1-4,6H2.
What are the key properties of 2-(trifluoromethylsulfanyloxy)-4,5,6,7,8,9-hexahydropyrazolo[1,5-a][1,4]diazocine?
2-(trifluoromethylsulfanyloxy)-4,5,6,7,8,9-hexahydropyrazolo[1,5-a][1,4]diazocine has a molecular weight of 267.28 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanyloxy)-4,5,6,7,8,9-hexahydropyrazolo[1,5-a][1,4]diazocine is sourced from PubChem (CID 164858857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).