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

C7H10F3NO2S — CID 106430106

IUPAC(E)-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCCSC(F)(F)F
InChIInChI=1S/C7H10F3NO2S/c8-7(9,10)14-5-4-11-3-1-2-6(12)13/h1-2,11H,3-5H2,(H,12,13)/b2-1+
InChIKeyVLLOHVNPWQJRCA-OWOJBTEDSA-N
MW229.22 g/mol
LogP1.47
Rot. Bonds6

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

(E)-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid (PubChem CID 106430106) has the molecular formula C7H10F3NO2S and a molecular weight of 229.22 g/mol. Its IUPAC name is (E)-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
PubChem CID106430106
Molecular FormulaC7H10F3NO2S
Molecular Weight229.22 g/mol
Exact Mass229.04
IUPAC Name(E)-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCCSC(F)(F)F
InChIInChI=1S/C7H10F3NO2S/c8-7(9,10)14-5-4-11-3-1-2-6(12)13/h1-2,11H,3-5H2,(H,12,13)/b2-1+
InChIKeyVLLOHVNPWQJRCA-OWOJBTEDSA-N
XLogP1.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 51.47
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-[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-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid (CID 106430106) is (E)-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid is O=C(O)/C=C/CNCCSC(F)(F)F.
What is the InChIKey of (E)-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
The InChIKey is VLLOHVNPWQJRCA-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H10F3NO2S/c8-7(9,10)14-5-4-11-3-1-2-6(12)13/h1-2,11H,3-5H2,(H,12,13)/b2-1+.
What are the key properties of (E)-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
(E)-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid has a molecular weight of 229.22 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 106430106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).