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

C8H12F3NO2S — CID 106430123

IUPAC2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
SMILESCC(=CCNCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO2S/c1-6(7(13)14)2-3-12-4-5-15-8(9,10)11/h2,12H,3-5H2,1H3,(H,13,14)
InChIKeyLVOZUXJGWWKLHH-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.86
Rot. Bonds6

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

2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid (PubChem CID 106430123) has the molecular formula C8H12F3NO2S and a molecular weight of 243.25 g/mol. Its IUPAC name is 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
PubChem CID106430123
Molecular FormulaC8H12F3NO2S
Molecular Weight243.25 g/mol
Exact Mass243.05
IUPAC Name2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
SMILESCC(=CCNCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO2S/c1-6(7(13)14)2-3-12-4-5-15-8(9,10)11/h2,12H,3-5H2,1H3,(H,13,14)
InChIKeyLVOZUXJGWWKLHH-UHFFFAOYSA-N
XLogP1.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.86
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 2-methyl-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

Related Compounds

2-Methyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235293
2-Methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250321
4-(2,2-Difluoroethylamino)-2-methylbut-2-enoic acid
CID 103260404
2-Methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
CID 103261896
2-Methyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid
CID 106294419
2,3-Dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
CID 106426741
2-Ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
CID 106430036
Methyl 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoate
CID 106430056
2-[[2-(Trifluoromethylsulfanyl)ethylamino]methyl]prop-2-enoic acid
CID 106430065
(E)-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
CID 106430106
3-Methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
CID 106430119
2-Methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid
CID 103240229

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
The IUPAC name of 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid (CID 106430123) is 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
The canonical SMILES for 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid is CC(=CCNCCSC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
The InChIKey is LVOZUXJGWWKLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2S/c1-6(7(13)14)2-3-12-4-5-15-8(9,10)11/h2,12H,3-5H2,1H3,(H,13,14).
What are the key properties of 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid has a molecular weight of 243.25 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 106430123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).