2-ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid

C12H19F3O4S — CID 116628327

IUPAC2-ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
SMILESCCOC(=O)C(CCSC(F)(F)F)(CC(C)C)C(=O)O
InChIInChI=1S/C12H19F3O4S/c1-4-19-10(18)11(9(16)17,7-8(2)3)5-6-20-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyVIWQCEYDOQZLRC-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.31
Rot. Bonds8

About 2-ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid

2-ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid (PubChem CID 116628327) has the molecular formula C12H19F3O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
PubChem CID116628327
Molecular FormulaC12H19F3O4S
Molecular Weight316.34 g/mol
Exact Mass316.10
IUPAC Name2-ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
SMILESCCOC(=O)C(CCSC(F)(F)F)(CC(C)C)C(=O)O
InChIInChI=1S/C12H19F3O4S/c1-4-19-10(18)11(9(16)17,7-8(2)3)5-6-20-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyVIWQCEYDOQZLRC-UHFFFAOYSA-N
XLogP3.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.31
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-[6-(3,3,4,4,5,5,6,6,6-Nonafluorohexoxy)-5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)-6-oxohexan-3-yl]sulfanylacetic acid
CID 139985298
2,2-Difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoic acid
CID 168744821
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103973446
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
CID 103973461
2-(2,2-Difluoroethyl)-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103973933
2-Ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid
CID 103973978
2-Ethoxycarbonyl-2-ethyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 113545501
Diethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628320
Diethyl 2-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628321
Diethyl 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628322
2-Ethoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 116628326
2-Ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
CID 116628328

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid (CID 116628327) is 2-ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid is CCOC(=O)C(CCSC(F)(F)F)(CC(C)C)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid?
The InChIKey is VIWQCEYDOQZLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4S/c1-4-19-10(18)11(9(16)17,7-8(2)3)5-6-20-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid?
2-ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid has a molecular weight of 316.34 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid is sourced from PubChem (CID 116628327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).