S-[2,4,6-tris(trifluoromethyl)phenyl]thiohydroxylamine

C9H4F9NS — CID 129295053

IUPACS-[2,4,6-tris(trifluoromethyl)phenyl]thiohydroxylamine
SMILESNSc1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H4F9NS/c10-7(11,12)3-1-4(8(13,14)15)6(20-19)5(2-3)9(16,17)18/h1-2H,19H2
InChIKeyXBMMCVMHKUAFOL-UHFFFAOYSA-N
MW329.19 g/mol
LogP4.71
Rot. Bonds1

About S-[2,4,6-tris(trifluoromethyl)phenyl]thiohydroxylamine

S-[2,4,6-tris(trifluoromethyl)phenyl]thiohydroxylamine (PubChem CID 129295053) has the molecular formula C9H4F9NS and a molecular weight of 329.19 g/mol. Its IUPAC name is S-[2,4,6-tris(trifluoromethyl)phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[2,4,6-tris(trifluoromethyl)phenyl]thiohydroxylamine
PubChem CID129295053
Molecular FormulaC9H4F9NS
Molecular Weight329.19 g/mol
Exact Mass328.99
IUPAC NameS-[2,4,6-tris(trifluoromethyl)phenyl]thiohydroxylamine
SMILESNSc1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H4F9NS/c10-7(11,12)3-1-4(8(13,14)15)6(20-19)5(2-3)9(16,17)18/h1-2H,19H2
InChIKeyXBMMCVMHKUAFOL-UHFFFAOYSA-N
XLogP4.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1,3,5-tris(trifluoromethyl)benzene
CID 12503713
2-chloro-4,6-bis(trifluoromethyl)aniline
CID 21396780
2-sulfanyl-3,5-bis(trifluoromethyl)phenol
CID 119023054
2-chloro-3,5-bis(trifluoromethyl)aniline
CID 2757429
magnesium bis(tetrakis[2,4,6-tris(trifluoromethyl)phenyl]boranuide)
CID 87709525
1,3,6,8,10,11-hexakis(trifluoromethyl)triphenylene
CID 90327361
2-[(1R)-1-amino-2-hydroxyethyl]-3,5-bis(trifluoromethyl)phenol
CID 66515808
2,4,6-tris(trifluoromethyl)benzenesulfonate
CID 22057315
2-chloro-1-iodo-3,5-bis(trifluoromethyl)benzene
CID 44891192
2-tert-butyl-1-methyl-3,5-bis(trifluoromethyl)benzene
CID 121459267
sulfuric acid;[2,4,6-tris(trifluoromethyl)phenyl]hydrazine
CID 138619915
3-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-trien-6-amine
CID 174741615

Frequently Asked Questions

What is the IUPAC name of S-[2,4,6-tris(trifluoromethyl)phenyl]thiohydroxylamine?
The IUPAC name of S-[2,4,6-tris(trifluoromethyl)phenyl]thiohydroxylamine (CID 129295053) is S-[2,4,6-tris(trifluoromethyl)phenyl]thiohydroxylamine.
What is the SMILES notation for S-[2,4,6-tris(trifluoromethyl)phenyl]thiohydroxylamine?
The canonical SMILES for S-[2,4,6-tris(trifluoromethyl)phenyl]thiohydroxylamine is NSc1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of S-[2,4,6-tris(trifluoromethyl)phenyl]thiohydroxylamine?
The InChIKey is XBMMCVMHKUAFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F9NS/c10-7(11,12)3-1-4(8(13,14)15)6(20-19)5(2-3)9(16,17)18/h1-2H,19H2.
What are the key properties of S-[2,4,6-tris(trifluoromethyl)phenyl]thiohydroxylamine?
S-[2,4,6-tris(trifluoromethyl)phenyl]thiohydroxylamine has a molecular weight of 329.19 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,4,6-tris(trifluoromethyl)phenyl]thiohydroxylamine is sourced from PubChem (CID 129295053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).