2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid

C6H8F3NO3S — CID 43091411

IUPAC2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCC(F)(F)F
InChIInChI=1S/C6H8F3NO3S/c7-6(8,9)3-10-4(11)1-14-2-5(12)13/h1-3H2,(H,10,11)(H,12,13)
InChIKeyXQNYEICCYVINCY-UHFFFAOYSA-N
MW231.19 g/mol
LogP0.48
Rot. Bonds5

About 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid

2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid (PubChem CID 43091411) has the molecular formula C6H8F3NO3S and a molecular weight of 231.19 g/mol. Its IUPAC name is 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid
PubChem CID43091411
Molecular FormulaC6H8F3NO3S
Molecular Weight231.19 g/mol
Exact Mass231.02
IUPAC Name2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCC(F)(F)F
InChIInChI=1S/C6H8F3NO3S/c7-6(8,9)3-10-4(11)1-14-2-5(12)13/h1-3H2,(H,10,11)(H,12,13)
InChIKeyXQNYEICCYVINCY-UHFFFAOYSA-N
XLogP0.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid (CID 43091411) is 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid?
The InChIKey is XQNYEICCYVINCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3S/c7-6(8,9)3-10-4(11)1-14-2-5(12)13/h1-3H2,(H,10,11)(H,12,13).
What are the key properties of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid?
2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid has a molecular weight of 231.19 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylacetic acid is sourced from PubChem (CID 43091411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).