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

C11H7F6NO2S — CID 88930774

IUPACS-[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate
SMILESCN(C(=O)C(F)(F)F)c1ccccc1SC(=O)C(F)(F)F
InChIInChI=1S/C11H7F6NO2S/c1-18(8(19)10(12,13)14)6-4-2-3-5-7(6)21-9(20)11(15,16)17/h2-5H,1H3
InChIKeyJZLXZSXJAMQTIB-UHFFFAOYSA-N
MW331.24 g/mol
LogP3.39
Rot. Bonds2

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

S-[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate (PubChem CID 88930774) has the molecular formula C11H7F6NO2S and a molecular weight of 331.24 g/mol. Its IUPAC name is S-[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate.

Molecular Properties

Compound NameS-[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate
PubChem CID88930774
Molecular FormulaC11H7F6NO2S
Molecular Weight331.24 g/mol
Exact Mass331.01
IUPAC NameS-[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate
SMILESCN(C(=O)C(F)(F)F)c1ccccc1SC(=O)C(F)(F)F
InChIInChI=1S/C11H7F6NO2S/c1-18(8(19)10(12,13)14)6-4-2-3-5-7(6)21-9(20)11(15,16)17/h2-5H,1H3
InChIKeyJZLXZSXJAMQTIB-UHFFFAOYSA-N
XLogP3.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 53.39
H-Bond Donors ≤ 50
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-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate?
The IUPAC name of S-[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate (CID 88930774) is S-[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate.
What is the SMILES notation for S-[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate?
The canonical SMILES for S-[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate is CN(C(=O)C(F)(F)F)c1ccccc1SC(=O)C(F)(F)F.
What is the InChIKey of S-[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate?
The InChIKey is JZLXZSXJAMQTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6NO2S/c1-18(8(19)10(12,13)14)6-4-2-3-5-7(6)21-9(20)11(15,16)17/h2-5H,1H3.
What are the key properties of S-[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate?
S-[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate has a molecular weight of 331.24 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl] 2,2,2-trifluoroethanethioate is sourced from PubChem (CID 88930774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).