S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]propanethioate

C17H15F3O2S — CID 101245677

IUPACS-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]propanethioate
SMILESCc1ccc([C@H](O)[C@H](C(=O)Sc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O2S/c1-11-7-9-12(10-8-11)15(21)14(17(18,19)20)16(22)23-13-5-3-2-4-6-13/h2-10,14-15,21H,1H3/t14-,15+/m1/s1
InChIKeyOCVOFNZNSVXANU-CABCVRRESA-N
MW340.37 g/mol
LogP4.53
Rot. Bonds4

About S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]propanethioate

S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]propanethioate (PubChem CID 101245677) has the molecular formula C17H15F3O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]propanethioate.

Molecular Properties

Compound NameS-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]propanethioate
PubChem CID101245677
Molecular FormulaC17H15F3O2S
Molecular Weight340.37 g/mol
Exact Mass340.07
IUPAC NameS-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]propanethioate
SMILESCc1ccc([C@H](O)[C@H](C(=O)Sc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O2S/c1-11-7-9-12(10-8-11)15(21)14(17(18,19)20)16(22)23-13-5-3-2-4-6-13/h2-10,14-15,21H,1H3/t14-,15+/m1/s1
InChIKeyOCVOFNZNSVXANU-CABCVRRESA-N
XLogP4.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 54.53
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(phenyl)methyl]propanethioate
CID 101245675
S-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate
CID 101245685
S-phenyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101145099
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347
(1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol
CID 139042519
2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid
CID 79435988
S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate
CID 102028171
2,2-difluoro-1-[4-(4-methylphenyl)phenyl]ethanol
CID 159994137
S-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate
CID 72546471
S-phenyl (2R)-2-phenyl-2-[[(1R)-1-phenylethyl]amino]ethanethioate
CID 10593785
S-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate
CID 23634809
S-phenyl 2-phenyl-2-phenylsulfanylethanethioate
CID 12597831

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]propanethioate?
The IUPAC name of S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]propanethioate (CID 101245677) is S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]propanethioate.
What is the SMILES notation for S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]propanethioate?
The canonical SMILES for S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]propanethioate is Cc1ccc([C@H](O)[C@H](C(=O)Sc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]propanethioate?
The InChIKey is OCVOFNZNSVXANU-CABCVRRESA-N. The full InChI is InChI=1S/C17H15F3O2S/c1-11-7-9-12(10-8-11)15(21)14(17(18,19)20)16(22)23-13-5-3-2-4-6-13/h2-10,14-15,21H,1H3/t14-,15+/m1/s1.
What are the key properties of S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]propanethioate?
S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]propanethioate has a molecular weight of 340.37 g/mol, XLogP of 4.53, 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-(4-methylphenyl)methyl]propanethioate is sourced from PubChem (CID 101245677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).