[oxido(trifluoromethylsulfanyl)azaniumyl]sulfanylcyclohexane

C7H12F3NOS2 — CID 163728040

IUPAC[oxido(trifluoromethylsulfanyl)azaniumyl]sulfanylcyclohexane
SMILES[O-][NH+](SC1CCCCC1)SC(F)(F)F
InChIInChI=1S/C7H12F3NOS2/c8-7(9,10)14-11(12)13-6-4-2-1-3-5-6/h6,11H,1-5H2
InChIKeyKXHASDBTCMIBDZ-UHFFFAOYSA-N
MW247.31 g/mol
LogP2.52
Rot. Bonds3

About [oxido(trifluoromethylsulfanyl)azaniumyl]sulfanylcyclohexane

[oxido(trifluoromethylsulfanyl)azaniumyl]sulfanylcyclohexane (PubChem CID 163728040) has the molecular formula C7H12F3NOS2 and a molecular weight of 247.31 g/mol. Its IUPAC name is [oxido(trifluoromethylsulfanyl)azaniumyl]sulfanylcyclohexane.

Molecular Properties

Compound Name[oxido(trifluoromethylsulfanyl)azaniumyl]sulfanylcyclohexane
PubChem CID163728040
Molecular FormulaC7H12F3NOS2
Molecular Weight247.31 g/mol
Exact Mass247.03
IUPAC Name[oxido(trifluoromethylsulfanyl)azaniumyl]sulfanylcyclohexane
SMILES[O-][NH+](SC1CCCCC1)SC(F)(F)F
InChIInChI=1S/C7H12F3NOS2/c8-7(9,10)14-11(12)13-6-4-2-1-3-5-6/h6,11H,1-5H2
InChIKeyKXHASDBTCMIBDZ-UHFFFAOYSA-N
XLogP2.52
TPSA27.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Trifluoromethylsulfanylamino)sulfanylcyclohexane
CID 88577348
(Fluoromethylsulfanylamino)sulfanylcyclohexane
CID 89041201
S-(4,4-difluorocyclohexyl)thiohydroxylamine
CID 141168341
[Oxido(trifluoromethylsulfanyl)amino]sulfanylcyclohexane
CID 163728041

Frequently Asked Questions

What is the IUPAC name of [oxido(trifluoromethylsulfanyl)azaniumyl]sulfanylcyclohexane?
The IUPAC name of [oxido(trifluoromethylsulfanyl)azaniumyl]sulfanylcyclohexane (CID 163728040) is [oxido(trifluoromethylsulfanyl)azaniumyl]sulfanylcyclohexane.
What is the SMILES notation for [oxido(trifluoromethylsulfanyl)azaniumyl]sulfanylcyclohexane?
The canonical SMILES for [oxido(trifluoromethylsulfanyl)azaniumyl]sulfanylcyclohexane is [O-][NH+](SC1CCCCC1)SC(F)(F)F.
What is the InChIKey of [oxido(trifluoromethylsulfanyl)azaniumyl]sulfanylcyclohexane?
The InChIKey is KXHASDBTCMIBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NOS2/c8-7(9,10)14-11(12)13-6-4-2-1-3-5-6/h6,11H,1-5H2.
What are the key properties of [oxido(trifluoromethylsulfanyl)azaniumyl]sulfanylcyclohexane?
[oxido(trifluoromethylsulfanyl)azaniumyl]sulfanylcyclohexane has a molecular weight of 247.31 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [oxido(trifluoromethylsulfanyl)azaniumyl]sulfanylcyclohexane is sourced from PubChem (CID 163728040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).