2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid

C9H12F3NO3S — CID 106426741

IUPAC2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCSC(F)(F)F
InChIInChI=1S/C9H12F3NO3S/c1-5(6(2)8(15)16)7(14)13-3-4-17-9(10,11)12/h3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyHVOWTIPFGSWDRN-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.78
Rot. Bonds5

About 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid

2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid (PubChem CID 106426741) has the molecular formula C9H12F3NO3S and a molecular weight of 271.26 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
PubChem CID106426741
Molecular FormulaC9H12F3NO3S
Molecular Weight271.26 g/mol
Exact Mass271.05
IUPAC Name2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCCSC(F)(F)F
InChIInChI=1S/C9H12F3NO3S/c1-5(6(2)8(15)16)7(14)13-3-4-17-9(10,11)12/h3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyHVOWTIPFGSWDRN-UHFFFAOYSA-N
XLogP1.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.78
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 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid (CID 106426741) is 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCCSC(F)(F)F.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
The InChIKey is HVOWTIPFGSWDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3S/c1-5(6(2)8(15)16)7(14)13-3-4-17-9(10,11)12/h3-4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid?
2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid has a molecular weight of 271.26 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 106426741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).