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

C5H7F3O3S — CID 63900184

IUPAC2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylacetic acid
SMILESO=C(O)CSCC(O)C(F)(F)F
InChIInChI=1S/C5H7F3O3S/c6-5(7,8)3(9)1-12-2-4(10)11/h3,9H,1-2H2,(H,10,11)
InChIKeyPLSFYZJQTKQUPZ-UHFFFAOYSA-N
MW204.17 g/mol
LogP0.73
Rot. Bonds4

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

2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylacetic acid (PubChem CID 63900184) has the molecular formula C5H7F3O3S and a molecular weight of 204.17 g/mol. Its IUPAC name is 2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylacetic acid
PubChem CID63900184
Molecular FormulaC5H7F3O3S
Molecular Weight204.17 g/mol
Exact Mass204.01
IUPAC Name2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylacetic acid
SMILESO=C(O)CSCC(O)C(F)(F)F
InChIInChI=1S/C5H7F3O3S/c6-5(7,8)3(9)1-12-2-4(10)11/h3,9H,1-2H2,(H,10,11)
InChIKeyPLSFYZJQTKQUPZ-UHFFFAOYSA-N
XLogP0.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.17
LogP ≤ 50.73
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)sulfanylacetic acid?
The IUPAC name of 2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylacetic acid (CID 63900184) is 2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylacetic acid.
What is the SMILES notation for 2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylacetic acid?
The canonical SMILES for 2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylacetic acid is O=C(O)CSCC(O)C(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylacetic acid?
The InChIKey is PLSFYZJQTKQUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3S/c6-5(7,8)3(9)1-12-2-4(10)11/h3,9H,1-2H2,(H,10,11).
What are the key properties of 2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylacetic acid?
2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylacetic acid has a molecular weight of 204.17 g/mol, XLogP of 0.73, 4 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)sulfanylacetic acid is sourced from PubChem (CID 63900184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).