S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanethioate

C16H13F3O2S — CID 101245675

IUPACS-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanethioate
SMILESO=C(Sc1ccccc1)[C@@H]([C@@H](O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H13F3O2S/c17-16(18,19)13(14(20)11-7-3-1-4-8-11)15(21)22-12-9-5-2-6-10-12/h1-10,13-14,20H/t13-,14+/m1/s1
InChIKeyPZEABEFKRGGTMI-KGLIPLIRSA-N
MW326.34 g/mol
LogP4.22
Rot. Bonds4

About S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanethioate

S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanethioate (PubChem CID 101245675) has the molecular formula C16H13F3O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanethioate.

Molecular Properties

Compound NameS-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanethioate
PubChem CID101245675
Molecular FormulaC16H13F3O2S
Molecular Weight326.34 g/mol
Exact Mass326.06
IUPAC NameS-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanethioate
SMILESO=C(Sc1ccccc1)[C@@H]([C@@H](O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H13F3O2S/c17-16(18,19)13(14(20)11-7-3-1-4-8-11)15(21)22-12-9-5-2-6-10-12/h1-10,13-14,20H/t13-,14+/m1/s1
InChIKeyPZEABEFKRGGTMI-KGLIPLIRSA-N
XLogP4.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]propanethioate
CID 101245677
S-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate
CID 101245685
S-phenyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101145099
S-phenyl 2-phenyl-2-phenylsulfanylethanethioate
CID 12597831
S-phenyl (2R)-2-phenyl-2-[[(1R)-1-phenylethyl]amino]ethanethioate
CID 10593785
(1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol
CID 139042519
S-phenyl 2-nitro-2-phenylethanethioate
CID 175319987
1,2-diphenylethane-1,2-diol
CID 159073808
S-(4-fluorophenyl) 2-phenylpropanethioate
CID 168875639
(1S)-2,2,2-trifluoro-1-phenylethanol
CID 1472401
S-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate
CID 72546471
(1S)-1,2,2-triphenylethanol
CID 38988933

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanethioate?
The IUPAC name of S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanethioate (CID 101245675) is S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanethioate.
What is the SMILES notation for S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanethioate?
The canonical SMILES for S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanethioate is O=C(Sc1ccccc1)[C@@H]([C@@H](O)c1ccccc1)C(F)(F)F.
What is the InChIKey of S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanethioate?
The InChIKey is PZEABEFKRGGTMI-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H13F3O2S/c17-16(18,19)13(14(20)11-7-3-1-4-8-11)15(21)22-12-9-5-2-6-10-12/h1-10,13-14,20H/t13-,14+/m1/s1.
What are the key properties of S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanethioate?
S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanethioate has a molecular weight of 326.34 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanethioate is sourced from PubChem (CID 101245675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).