3-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]butanoic acid

C8H13F3O3S — CID 105354097

IUPAC3-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]butanoic acid
SMILESCC(C)C(SCCOC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3O3S/c1-5(2)6(7(12)13)15-4-3-14-8(9,10)11/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyNYRWAMZMKIIKCH-UHFFFAOYSA-N
MW246.25 g/mol
LogP2.37
Rot. Bonds6

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

3-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]butanoic acid (PubChem CID 105354097) has the molecular formula C8H13F3O3S and a molecular weight of 246.25 g/mol. Its IUPAC name is 3-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]butanoic acid
PubChem CID105354097
Molecular FormulaC8H13F3O3S
Molecular Weight246.25 g/mol
Exact Mass246.05
IUPAC Name3-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]butanoic acid
SMILESCC(C)C(SCCOC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3O3S/c1-5(2)6(7(12)13)15-4-3-14-8(9,10)11/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyNYRWAMZMKIIKCH-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 52.37
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-(trifluoromethoxy)ethylsulfanyl]butanoic acid?
The IUPAC name of 3-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]butanoic acid (CID 105354097) is 3-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]butanoic acid is CC(C)C(SCCOC(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]butanoic acid?
The InChIKey is NYRWAMZMKIIKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3S/c1-5(2)6(7(12)13)15-4-3-14-8(9,10)11/h5-6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]butanoic acid?
3-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]butanoic acid has a molecular weight of 246.25 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(trifluoromethoxy)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 105354097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).