S-methyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]ethanethioate

C6H8F3NO2S — CID 139320665

IUPACS-methyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]ethanethioate
SMILESCSC(=O)CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO2S/c1-10(3-4(11)13-2)5(12)6(7,8)9/h3H2,1-2H3
InChIKeyPSZAHKKSAFWLLB-UHFFFAOYSA-N
MW215.20 g/mol
LogP0.90
Rot. Bonds2

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

S-methyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]ethanethioate (PubChem CID 139320665) has the molecular formula C6H8F3NO2S and a molecular weight of 215.20 g/mol. Its IUPAC name is S-methyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]ethanethioate.

Molecular Properties

Compound NameS-methyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]ethanethioate
PubChem CID139320665
Molecular FormulaC6H8F3NO2S
Molecular Weight215.20 g/mol
Exact Mass215.02
IUPAC NameS-methyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]ethanethioate
SMILESCSC(=O)CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO2S/c1-10(3-4(11)13-2)5(12)6(7,8)9/h3H2,1-2H3
InChIKeyPSZAHKKSAFWLLB-UHFFFAOYSA-N
XLogP0.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 50.90
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-methyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]ethanethioate?
The IUPAC name of S-methyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]ethanethioate (CID 139320665) is S-methyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]ethanethioate.
What is the SMILES notation for S-methyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]ethanethioate?
The canonical SMILES for S-methyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]ethanethioate is CSC(=O)CN(C)C(=O)C(F)(F)F.
What is the InChIKey of S-methyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]ethanethioate?
The InChIKey is PSZAHKKSAFWLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO2S/c1-10(3-4(11)13-2)5(12)6(7,8)9/h3H2,1-2H3.
What are the key properties of S-methyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]ethanethioate?
S-methyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]ethanethioate has a molecular weight of 215.20 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]ethanethioate is sourced from PubChem (CID 139320665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).