S-[2-[(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate

C10H5F6NO2S — CID 91726083

IUPACS-[2-[(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate
SMILESO=C(Nc1ccccc1SC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H5F6NO2S/c11-9(12,13)7(18)17-5-3-1-2-4-6(5)20-8(19)10(14,15)16/h1-4H,(H,17,18)
InChIKeyYNIAZYHMSHAXLW-UHFFFAOYSA-N
MW317.21 g/mol
LogP3.37
Rot. Bonds2

About S-[2-[(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate

S-[2-[(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate (PubChem CID 91726083) has the molecular formula C10H5F6NO2S and a molecular weight of 317.21 g/mol. Its IUPAC name is S-[2-[(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate.

Molecular Properties

Compound NameS-[2-[(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate
PubChem CID91726083
Molecular FormulaC10H5F6NO2S
Molecular Weight317.21 g/mol
Exact Mass316.99
IUPAC NameS-[2-[(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate
SMILESO=C(Nc1ccccc1SC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H5F6NO2S/c11-9(12,13)7(18)17-5-3-1-2-4-6(5)20-8(19)10(14,15)16/h1-4H,(H,17,18)
InChIKeyYNIAZYHMSHAXLW-UHFFFAOYSA-N
XLogP3.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate?
The IUPAC name of S-[2-[(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate (CID 91726083) is S-[2-[(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate.
What is the SMILES notation for S-[2-[(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate?
The canonical SMILES for S-[2-[(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate is O=C(Nc1ccccc1SC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of S-[2-[(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate?
The InChIKey is YNIAZYHMSHAXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6NO2S/c11-9(12,13)7(18)17-5-3-1-2-4-6(5)20-8(19)10(14,15)16/h1-4H,(H,17,18).
What are the key properties of S-[2-[(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate?
S-[2-[(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate has a molecular weight of 317.21 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate is sourced from PubChem (CID 91726083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).