2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]sulfanylacetic acid

C8H12F3NO3S — CID 104570237

IUPAC2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCCCC(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c9-8(10,11)2-1-3-12-6(13)4-16-5-7(14)15/h1-5H2,(H,12,13)(H,14,15)
InChIKeyVNTAOKKONXXESY-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.26
Rot. Bonds7

About 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]sulfanylacetic acid

2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]sulfanylacetic acid (PubChem CID 104570237) has the molecular formula C8H12F3NO3S and a molecular weight of 259.25 g/mol. Its IUPAC name is 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]sulfanylacetic acid
PubChem CID104570237
Molecular FormulaC8H12F3NO3S
Molecular Weight259.25 g/mol
Exact Mass259.05
IUPAC Name2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCCCC(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c9-8(10,11)2-1-3-12-6(13)4-16-5-7(14)15/h1-5H2,(H,12,13)(H,14,15)
InChIKeyVNTAOKKONXXESY-UHFFFAOYSA-N
XLogP1.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]sulfanylacetic acid (CID 104570237) is 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCCCC(F)(F)F.
What is the InChIKey of 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]sulfanylacetic acid?
The InChIKey is VNTAOKKONXXESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3S/c9-8(10,11)2-1-3-12-6(13)4-16-5-7(14)15/h1-5H2,(H,12,13)(H,14,15).
What are the key properties of 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]sulfanylacetic acid?
2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]sulfanylacetic acid has a molecular weight of 259.25 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]sulfanylacetic acid is sourced from PubChem (CID 104570237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).