azane;S-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]thiohydroxylamine

C8H11F3N2S — CID 166944543

IUPACazane;S-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]thiohydroxylamine
SMILESN.NSC1=CC=C(C(F)(F)F)C=CC1
InChIInChI=1S/C8H8F3NS.H3N/c9-8(10,11)6-2-1-3-7(13-12)5-4-6;/h1-2,4-5H,3,12H2;1H3
InChIKeyNUPPRPVJYYKMBV-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.09
Rot. Bonds1

About azane;S-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]thiohydroxylamine

azane;S-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]thiohydroxylamine (PubChem CID 166944543) has the molecular formula C8H11F3N2S and a molecular weight of 224.25 g/mol. Its IUPAC name is azane;S-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]thiohydroxylamine.

Molecular Properties

Compound Nameazane;S-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]thiohydroxylamine
PubChem CID166944543
Molecular FormulaC8H11F3N2S
Molecular Weight224.25 g/mol
Exact Mass224.06
IUPAC Nameazane;S-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]thiohydroxylamine
SMILESN.NSC1=CC=C(C(F)(F)F)C=CC1
InChIInChI=1S/C8H8F3NS.H3N/c9-8(10,11)6-2-1-3-7(13-12)5-4-6;/h1-2,4-5H,3,12H2;1H3
InChIKeyNUPPRPVJYYKMBV-UHFFFAOYSA-N
XLogP3.09
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;S-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]thiohydroxylamine?
The IUPAC name of azane;S-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]thiohydroxylamine (CID 166944543) is azane;S-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]thiohydroxylamine.
What is the SMILES notation for azane;S-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]thiohydroxylamine?
The canonical SMILES for azane;S-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]thiohydroxylamine is N.NSC1=CC=C(C(F)(F)F)C=CC1.
What is the InChIKey of azane;S-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]thiohydroxylamine?
The InChIKey is NUPPRPVJYYKMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NS.H3N/c9-8(10,11)6-2-1-3-7(13-12)5-4-6;/h1-2,4-5H,3,12H2;1H3.
What are the key properties of azane;S-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]thiohydroxylamine?
azane;S-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]thiohydroxylamine has a molecular weight of 224.25 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;S-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]thiohydroxylamine is sourced from PubChem (CID 166944543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).