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

C9H14F3NO2S — CID 106430036

IUPAC2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
SMILESCCC(=CCNCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO2S/c1-2-7(8(14)15)3-4-13-5-6-16-9(10,11)12/h3,13H,2,4-6H2,1H3,(H,14,15)
InChIKeyQOORUOWVMVZSKV-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.25
Rot. Bonds7

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

2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid (PubChem CID 106430036) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is 2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
PubChem CID106430036
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC Name2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
SMILESCCC(=CCNCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO2S/c1-2-7(8(14)15)3-4-13-5-6-16-9(10,11)12/h3,13H,2,4-6H2,1H3,(H,14,15)
InChIKeyQOORUOWVMVZSKV-UHFFFAOYSA-N
XLogP2.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.25
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 2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid (CID 106430036) is 2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid is CCC(=CCNCCSC(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
The InChIKey is QOORUOWVMVZSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c1-2-7(8(14)15)3-4-13-5-6-16-9(10,11)12/h3,13H,2,4-6H2,1H3,(H,14,15).
What are the key properties of 2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid has a molecular weight of 257.28 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 106430036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).