2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid

C7H11F3O3S — CID 105352635

IUPAC2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid
SMILESCCC(SCC(O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H11F3O3S/c1-2-4(6(12)13)14-3-5(11)7(8,9)10/h4-5,11H,2-3H2,1H3,(H,12,13)
InChIKeyLSNHNAPZOXUVLI-UHFFFAOYSA-N
MW232.22 g/mol
LogP1.51
Rot. Bonds5

About 2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid

2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid (PubChem CID 105352635) has the molecular formula C7H11F3O3S and a molecular weight of 232.22 g/mol. Its IUPAC name is 2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid
PubChem CID105352635
Molecular FormulaC7H11F3O3S
Molecular Weight232.22 g/mol
Exact Mass232.04
IUPAC Name2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid
SMILESCCC(SCC(O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H11F3O3S/c1-2-4(6(12)13)14-3-5(11)7(8,9)10/h4-5,11H,2-3H2,1H3,(H,12,13)
InChIKeyLSNHNAPZOXUVLI-UHFFFAOYSA-N
XLogP1.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid?
The IUPAC name of 2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid (CID 105352635) is 2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid?
The canonical SMILES for 2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid is CCC(SCC(O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid?
The InChIKey is LSNHNAPZOXUVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3S/c1-2-4(6(12)13)14-3-5(11)7(8,9)10/h4-5,11H,2-3H2,1H3,(H,12,13).
What are the key properties of 2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid?
2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid has a molecular weight of 232.22 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid is sourced from PubChem (CID 105352635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).