2-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid

C8H12F3NO4S — CID 104569651

IUPAC2-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)5-12(1-2-13)6(14)3-17-4-7(15)16/h13H,1-5H2,(H,15,16)
InChIKeyGFQJQGFJTYJUDD-UHFFFAOYSA-N
MW275.25 g/mol
LogP0.19
Rot. Bonds7

About 2-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569651) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569651
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name2-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)5-12(1-2-13)6(14)3-17-4-7(15)16/h13H,1-5H2,(H,15,16)
InChIKeyGFQJQGFJTYJUDD-UHFFFAOYSA-N
XLogP0.19
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 104569651) is 2-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N(CCO)CC(F)(F)F.
What is the InChIKey of 2-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is GFQJQGFJTYJUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c9-8(10,11)5-12(1-2-13)6(14)3-17-4-7(15)16/h13H,1-5H2,(H,15,16).
What are the key properties of 2-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 275.25 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).