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

C8H12F3NO2S — CID 106430119

IUPAC3-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNCCSC(F)(F)F
InChIInChI=1S/C8H12F3NO2S/c1-6(4-7(13)14)5-12-2-3-15-8(9,10)11/h4,12H,2-3,5H2,1H3,(H,13,14)
InChIKeyNCRTUTIELGNLDZ-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.86
Rot. Bonds6

About 3-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid

3-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid (PubChem CID 106430119) has the molecular formula C8H12F3NO2S and a molecular weight of 243.25 g/mol. Its IUPAC name is 3-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
PubChem CID106430119
Molecular FormulaC8H12F3NO2S
Molecular Weight243.25 g/mol
Exact Mass243.05
IUPAC Name3-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNCCSC(F)(F)F
InChIInChI=1S/C8H12F3NO2S/c1-6(4-7(13)14)5-12-2-3-15-8(9,10)11/h4,12H,2-3,5H2,1H3,(H,13,14)
InChIKeyNCRTUTIELGNLDZ-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid (CID 106430119) is 3-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid is CC(=CC(=O)O)CNCCSC(F)(F)F.
What is the InChIKey of 3-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
The InChIKey is NCRTUTIELGNLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2S/c1-6(4-7(13)14)5-12-2-3-15-8(9,10)11/h4,12H,2-3,5H2,1H3,(H,13,14).
What are the key properties of 3-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
3-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 3-methyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 106430119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).