S-[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]thiohydroxylamine

C9H6F6N2S — CID 10827172

IUPACS-[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]thiohydroxylamine
SMILESNS/N=C(\c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H6F6N2S/c10-8(11,12)6-3-1-2-5(4-6)7(17-18-16)9(13,14)15/h1-4H,16H2/b17-7+
InChIKeyJBBPTZBMWHKOQG-REZTVBANSA-N
MW288.22 g/mol
LogP3.58
Rot. Bonds2

About S-[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]thiohydroxylamine

S-[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]thiohydroxylamine (PubChem CID 10827172) has the molecular formula C9H6F6N2S and a molecular weight of 288.22 g/mol. Its IUPAC name is S-[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]thiohydroxylamine.

Molecular Properties

Compound NameS-[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]thiohydroxylamine
PubChem CID10827172
Molecular FormulaC9H6F6N2S
Molecular Weight288.22 g/mol
Exact Mass288.02
IUPAC NameS-[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]thiohydroxylamine
SMILESNS/N=C(\c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H6F6N2S/c10-8(11,12)6-3-1-2-5(4-6)7(17-18-16)9(13,14)15/h1-4H,16H2/b17-7+
InChIKeyJBBPTZBMWHKOQG-REZTVBANSA-N
XLogP3.58
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
CID 609330
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
N'-methyl-3-(trifluoromethyl)benzenecarboximidamide
CID 63181749
2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899
3-(trifluoromethyl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide
CID 4269086
2-amino-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 141033390
S-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate
CID 132535624
3-(trifluoromethyl)benzenecarboximidamide;hydrochloride
CID 2730243
(Z)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 54704246
[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+)
CID 87101532
(3,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 43338250

Frequently Asked Questions

What is the IUPAC name of S-[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]thiohydroxylamine?
The IUPAC name of S-[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]thiohydroxylamine (CID 10827172) is S-[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]thiohydroxylamine.
What is the SMILES notation for S-[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]thiohydroxylamine?
The canonical SMILES for S-[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]thiohydroxylamine is NS/N=C(\c1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of S-[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]thiohydroxylamine?
The InChIKey is JBBPTZBMWHKOQG-REZTVBANSA-N. The full InChI is InChI=1S/C9H6F6N2S/c10-8(11,12)6-3-1-2-5(4-6)7(17-18-16)9(13,14)15/h1-4H,16H2/b17-7+.
What are the key properties of S-[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]thiohydroxylamine?
S-[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]thiohydroxylamine has a molecular weight of 288.22 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]thiohydroxylamine is sourced from PubChem (CID 10827172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).