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

C7H10F3NO3S — CID 43237233

IUPAC3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)NCC(F)(F)F
InChIInChI=1S/C7H10F3NO3S/c8-7(9,10)4-11-5(12)3-15-2-1-6(13)14/h1-4H2,(H,11,12)(H,13,14)
InChIKeyPBQOIGGTXMJNIQ-UHFFFAOYSA-N
MW245.22 g/mol
LogP0.87
Rot. Bonds6

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

3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid (PubChem CID 43237233) has the molecular formula C7H10F3NO3S and a molecular weight of 245.22 g/mol. Its IUPAC name is 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
PubChem CID43237233
Molecular FormulaC7H10F3NO3S
Molecular Weight245.22 g/mol
Exact Mass245.03
IUPAC Name3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)NCC(F)(F)F
InChIInChI=1S/C7H10F3NO3S/c8-7(9,10)4-11-5(12)3-15-2-1-6(13)14/h1-4H2,(H,11,12)(H,13,14)
InChIKeyPBQOIGGTXMJNIQ-UHFFFAOYSA-N
XLogP0.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 50.87
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 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid (CID 43237233) is 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid is O=C(O)CCSCC(=O)NCC(F)(F)F.
What is the InChIKey of 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid?
The InChIKey is PBQOIGGTXMJNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO3S/c8-7(9,10)4-11-5(12)3-15-2-1-6(13)14/h1-4H2,(H,11,12)(H,13,14).
What are the key properties of 3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid?
3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpropanoic acid has a molecular weight of 245.22 g/mol, XLogP of 0.87, 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]sulfanylpropanoic acid is sourced from PubChem (CID 43237233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).