S-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate

C13H15F3O2S — CID 101245685

IUPACS-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate
SMILESCCC[C@@H](O)[C@H](C(=O)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3O2S/c1-2-6-10(17)11(13(14,15)16)12(18)19-9-7-4-3-5-8-9/h3-5,7-8,10-11,17H,2,6H2,1H3/t10-,11-/m1/s1
InChIKeyWPPSQBKAYPYUHB-GHMZBOCLSA-N
MW292.32 g/mol
LogP3.64
Rot. Bonds5

About S-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate

S-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate (PubChem CID 101245685) has the molecular formula C13H15F3O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is S-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate
PubChem CID101245685
Molecular FormulaC13H15F3O2S
Molecular Weight292.32 g/mol
Exact Mass292.07
IUPAC NameS-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate
SMILESCCC[C@@H](O)[C@H](C(=O)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3O2S/c1-2-6-10(17)11(13(14,15)16)12(18)19-9-7-4-3-5-8-9/h3-5,7-8,10-11,17H,2,6H2,1H3/t10-,11-/m1/s1
InChIKeyWPPSQBKAYPYUHB-GHMZBOCLSA-N
XLogP3.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate?
The IUPAC name of S-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate (CID 101245685) is S-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate.
What is the SMILES notation for S-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate?
The canonical SMILES for S-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate is CCC[C@@H](O)[C@H](C(=O)Sc1ccccc1)C(F)(F)F.
What is the InChIKey of S-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate?
The InChIKey is WPPSQBKAYPYUHB-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H15F3O2S/c1-2-6-10(17)11(13(14,15)16)12(18)19-9-7-4-3-5-8-9/h3-5,7-8,10-11,17H,2,6H2,1H3/t10-,11-/m1/s1.
What are the key properties of S-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate?
S-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate has a molecular weight of 292.32 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate is sourced from PubChem (CID 101245685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).