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

C9H13F3O4S — CID 116628326

IUPAC2-ethoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid
SMILESCCOC(=O)C(C)(CCSC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3O4S/c1-3-16-7(15)8(2,6(13)14)4-5-17-9(10,11)12/h3-5H2,1-2H3,(H,13,14)
InChIKeyOFGUYMDXQNVHBL-UHFFFAOYSA-N
MW274.26 g/mol
LogP2.28
Rot. Bonds6

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

2-ethoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid (PubChem CID 116628326) has the molecular formula C9H13F3O4S and a molecular weight of 274.26 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid
PubChem CID116628326
Molecular FormulaC9H13F3O4S
Molecular Weight274.26 g/mol
Exact Mass274.05
IUPAC Name2-ethoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid
SMILESCCOC(=O)C(C)(CCSC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3O4S/c1-3-16-7(15)8(2,6(13)14)4-5-17-9(10,11)12/h3-5H2,1-2H3,(H,13,14)
InChIKeyOFGUYMDXQNVHBL-UHFFFAOYSA-N
XLogP2.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 52.28
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-(Sulfanylmethyl)-2-[(2,2,2-trifluoroacetyl)oxymethyl]butanoic acid
CID 60203844
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
Diethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628318
Diethyl 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628322
2-Methoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 116628324
2-Ethoxycarbonyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 116628325
2-Ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
CID 116628327
2-Ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
CID 116628328
2-Ethoxycarbonyl-3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butanoic acid
CID 116628329
2,2-Difluoro-3-[3-(methylsulfanyl)butoxy]propanoic acid
CID 165742190

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid (CID 116628326) is 2-ethoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid is CCOC(=O)C(C)(CCSC(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid?
The InChIKey is OFGUYMDXQNVHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O4S/c1-3-16-7(15)8(2,6(13)14)4-5-17-9(10,11)12/h3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-ethoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid?
2-ethoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid has a molecular weight of 274.26 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid is sourced from PubChem (CID 116628326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).