2-ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid

C8H11F3O4S — CID 116628325

IUPAC2-ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid
SMILESCCOC(=O)C(CCSC(F)(F)F)C(=O)O
InChIInChI=1S/C8H11F3O4S/c1-2-15-7(14)5(6(12)13)3-4-16-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)
InChIKeyATCKMYFOEXAHKG-UHFFFAOYSA-N
MW260.23 g/mol
LogP1.89
Rot. Bonds6

About 2-ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid

2-ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid (PubChem CID 116628325) has the molecular formula C8H11F3O4S and a molecular weight of 260.23 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid
PubChem CID116628325
Molecular FormulaC8H11F3O4S
Molecular Weight260.23 g/mol
Exact Mass260.03
IUPAC Name2-ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid
SMILESCCOC(=O)C(CCSC(F)(F)F)C(=O)O
InChIInChI=1S/C8H11F3O4S/c1-2-15-7(14)5(6(12)13)3-4-16-8(9,10)11/h5H,2-4H2,1H3,(H,12,13)
InChIKeyATCKMYFOEXAHKG-UHFFFAOYSA-N
XLogP1.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-Difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid
CID 168744821
3-Methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butanoic acid
CID 105353754
3-Methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]butanoic acid
CID 105353925
3-Methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]butanoic acid
CID 105354097
3-Methyl-2-(2,2,2-trifluoroethoxymethylsulfanyl)butanoic acid
CID 106704485
Diethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 113544060
2-Ethoxycarbonyl-2-ethyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 113545501
2-Methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 114899432
Dimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628317
Diethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628318
Dipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628319
2-Methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 116628324

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid?
The IUPAC name of 2-ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid (CID 116628325) is 2-ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid is CCOC(=O)C(CCSC(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid?
The InChIKey is ATCKMYFOEXAHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O4S/c1-2-15-7(14)5(6(12)13)3-4-16-8(9,10)11/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 2-ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid?
2-ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid has a molecular weight of 260.23 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid is sourced from PubChem (CID 116628325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).