3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]butanoic acid

C9H15F3O3S — CID 105353925

IUPAC3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]butanoic acid
SMILESCC(C)C(SCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3O3S/c1-6(2)7(8(13)14)16-4-3-15-5-9(10,11)12/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyWBXFEFRBNYSZGK-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.41
Rot. Bonds7

About 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]butanoic acid

3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]butanoic acid (PubChem CID 105353925) has the molecular formula C9H15F3O3S and a molecular weight of 260.28 g/mol. Its IUPAC name is 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]butanoic acid
PubChem CID105353925
Molecular FormulaC9H15F3O3S
Molecular Weight260.28 g/mol
Exact Mass260.07
IUPAC Name3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]butanoic acid
SMILESCC(C)C(SCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3O3S/c1-6(2)7(8(13)14)16-4-3-15-5-9(10,11)12/h6-7H,3-5H2,1-2H3,(H,13,14)
InChIKeyWBXFEFRBNYSZGK-UHFFFAOYSA-N
XLogP2.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]butanoic acid?
The IUPAC name of 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]butanoic acid (CID 105353925) is 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]butanoic acid is CC(C)C(SCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]butanoic acid?
The InChIKey is WBXFEFRBNYSZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O3S/c1-6(2)7(8(13)14)16-4-3-15-5-9(10,11)12/h6-7H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]butanoic acid?
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]butanoic acid has a molecular weight of 260.28 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 105353925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).