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

C7H11F3O3S — CID 66137158

IUPAC3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(O)C(F)(F)F
InChIInChI=1S/C7H11F3O3S/c1-4(2-6(12)13)14-3-5(11)7(8,9)10/h4-5,11H,2-3H2,1H3,(H,12,13)
InChIKeyQWYUMJJCTYMMJR-UHFFFAOYSA-N
MW232.22 g/mol
LogP1.51
Rot. Bonds5

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

3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid (PubChem CID 66137158) has the molecular formula C7H11F3O3S and a molecular weight of 232.22 g/mol. Its IUPAC name is 3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid
PubChem CID66137158
Molecular FormulaC7H11F3O3S
Molecular Weight232.22 g/mol
Exact Mass232.04
IUPAC Name3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(O)C(F)(F)F
InChIInChI=1S/C7H11F3O3S/c1-4(2-6(12)13)14-3-5(11)7(8,9)10/h4-5,11H,2-3H2,1H3,(H,12,13)
InChIKeyQWYUMJJCTYMMJR-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 3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid?
The IUPAC name of 3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid (CID 66137158) is 3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid?
The canonical SMILES for 3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid is CC(CC(=O)O)SCC(O)C(F)(F)F.
What is the InChIKey of 3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid?
The InChIKey is QWYUMJJCTYMMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3S/c1-4(2-6(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 3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid?
3-(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 3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylbutanoic acid is sourced from PubChem (CID 66137158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).