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

C10H17F3O3S — CID 105353754

IUPAC3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butanoic acid
SMILESCC(C)C(SCCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3O3S/c1-7(2)8(9(14)15)17-5-3-4-16-6-10(11,12)13/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyPIZJSXTZFPTMMZ-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.80
Rot. Bonds8

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

3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butanoic acid (PubChem CID 105353754) has the molecular formula C10H17F3O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butanoic acid
PubChem CID105353754
Molecular FormulaC10H17F3O3S
Molecular Weight274.30 g/mol
Exact Mass274.09
IUPAC Name3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butanoic acid
SMILESCC(C)C(SCCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3O3S/c1-7(2)8(9(14)15)17-5-3-4-16-6-10(11,12)13/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyPIZJSXTZFPTMMZ-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.80
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-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butanoic acid?
The IUPAC name of 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butanoic acid (CID 105353754) is 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butanoic acid is CC(C)C(SCCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butanoic acid?
The InChIKey is PIZJSXTZFPTMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O3S/c1-7(2)8(9(14)15)17-5-3-4-16-6-10(11,12)13/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butanoic acid?
3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butanoic acid has a molecular weight of 274.30 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butanoic acid is sourced from PubChem (CID 105353754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).