(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid

C7H8F3NO3S — CID 106426748

IUPAC(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCSC(F)(F)F
InChIInChI=1S/C7H8F3NO3S/c8-7(9,10)15-4-3-11-5(12)1-2-6(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+
InChIKeySACALEZDGKVFLG-OWOJBTEDSA-N
MW243.21 g/mol
LogP1.00
Rot. Bonds5

About (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid

(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid (PubChem CID 106426748) has the molecular formula C7H8F3NO3S and a molecular weight of 243.21 g/mol. Its IUPAC name is (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
PubChem CID106426748
Molecular FormulaC7H8F3NO3S
Molecular Weight243.21 g/mol
Exact Mass243.02
IUPAC Name(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCSC(F)(F)F
InChIInChI=1S/C7H8F3NO3S/c8-7(9,10)15-4-3-11-5(12)1-2-6(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+
InChIKeySACALEZDGKVFLG-OWOJBTEDSA-N
XLogP1.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid (CID 106426748) is (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid is O=C(O)/C=C/C(=O)NCCSC(F)(F)F.
What is the InChIKey of (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
The InChIKey is SACALEZDGKVFLG-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H8F3NO3S/c8-7(9,10)15-4-3-11-5(12)1-2-6(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+.
What are the key properties of (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid has a molecular weight of 243.21 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 106426748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).