S-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ethanethioate

C6H8F3NO2S — CID 89216804

IUPACS-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCC(F)(F)F
InChIInChI=1S/C6H8F3NO2S/c1-4(11)13-2-5(12)10-3-6(7,8)9/h2-3H2,1H3,(H,10,12)
InChIKeyAOPNICXUUUIVDO-UHFFFAOYSA-N
MW215.20 g/mol
LogP0.94
Rot. Bonds3

About S-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ethanethioate

S-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ethanethioate (PubChem CID 89216804) has the molecular formula C6H8F3NO2S and a molecular weight of 215.20 g/mol. Its IUPAC name is S-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ethanethioate
PubChem CID89216804
Molecular FormulaC6H8F3NO2S
Molecular Weight215.20 g/mol
Exact Mass215.02
IUPAC NameS-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCC(F)(F)F
InChIInChI=1S/C6H8F3NO2S/c1-4(11)13-2-5(12)10-3-6(7,8)9/h2-3H2,1H3,(H,10,12)
InChIKeyAOPNICXUUUIVDO-UHFFFAOYSA-N
XLogP0.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 50.94
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-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ethanethioate (CID 89216804) is S-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ethanethioate is CC(=O)SCC(=O)NCC(F)(F)F.
What is the InChIKey of S-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ethanethioate?
The InChIKey is AOPNICXUUUIVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO2S/c1-4(11)13-2-5(12)10-3-6(7,8)9/h2-3H2,1H3,(H,10,12).
What are the key properties of S-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ethanethioate?
S-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ethanethioate has a molecular weight of 215.20 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] ethanethioate is sourced from PubChem (CID 89216804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).