methyl 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate

C8H12F3NO3S — CID 78842796

IUPACmethyl 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate
SMILESCOC(=O)C(C)SCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c1-5(7(14)15-2)16-3-6(13)12-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeySXTRYMMTUYKVRQ-UHFFFAOYSA-N
MW259.25 g/mol
LogP0.96
Rot. Bonds5

About methyl 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate

methyl 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate (PubChem CID 78842796) has the molecular formula C8H12F3NO3S and a molecular weight of 259.25 g/mol. Its IUPAC name is methyl 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate
PubChem CID78842796
Molecular FormulaC8H12F3NO3S
Molecular Weight259.25 g/mol
Exact Mass259.05
IUPAC Namemethyl 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate
SMILESCOC(=O)C(C)SCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3NO3S/c1-5(7(14)15-2)16-3-6(13)12-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeySXTRYMMTUYKVRQ-UHFFFAOYSA-N
XLogP0.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate (CID 78842796) is methyl 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate is COC(=O)C(C)SCC(=O)NCC(F)(F)F.
What is the InChIKey of methyl 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate?
The InChIKey is SXTRYMMTUYKVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3S/c1-5(7(14)15-2)16-3-6(13)12-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of methyl 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate?
methyl 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate has a molecular weight of 259.25 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoate is sourced from PubChem (CID 78842796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).