3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid

C8H12F3NO3S — CID 66137145

IUPAC3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c1-5(2-7(14)15)16-3-6(13)12-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyKYCHRCFNEUDNBC-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.26
Rot. Bonds6

About 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid

3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid (PubChem CID 66137145) has the molecular formula C8H12F3NO3S and a molecular weight of 259.25 g/mol. Its IUPAC name is 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid
PubChem CID66137145
Molecular FormulaC8H12F3NO3S
Molecular Weight259.25 g/mol
Exact Mass259.05
IUPAC Name3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c1-5(2-7(14)15)16-3-6(13)12-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyKYCHRCFNEUDNBC-UHFFFAOYSA-N
XLogP1.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid?
The IUPAC name of 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid (CID 66137145) is 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid is CC(CC(=O)O)SCC(=O)NCC(F)(F)F.
What is the InChIKey of 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid?
The InChIKey is KYCHRCFNEUDNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3S/c1-5(2-7(14)15)16-3-6(13)12-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid?
3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid has a molecular weight of 259.25 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 66137145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).