S-benzyl (2R)-2-[4-(trifluoromethyl)phenyl]propanethioate

C17H15F3OS — CID 146168222

IUPACS-benzyl (2R)-2-[4-(trifluoromethyl)phenyl]propanethioate
SMILESC[C@@H](C(=O)SCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3OS/c1-12(14-7-9-15(10-8-14)17(18,19)20)16(21)22-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/t12-/m1/s1
InChIKeyCZYWFUQCLLTOFR-GFCCVEGCSA-N
MW324.37 g/mol
LogP5.27
Rot. Bonds4

About S-benzyl (2R)-2-[4-(trifluoromethyl)phenyl]propanethioate

S-benzyl (2R)-2-[4-(trifluoromethyl)phenyl]propanethioate (PubChem CID 146168222) has the molecular formula C17H15F3OS and a molecular weight of 324.37 g/mol. Its IUPAC name is S-benzyl (2R)-2-[4-(trifluoromethyl)phenyl]propanethioate.

Molecular Properties

Compound NameS-benzyl (2R)-2-[4-(trifluoromethyl)phenyl]propanethioate
PubChem CID146168222
Molecular FormulaC17H15F3OS
Molecular Weight324.37 g/mol
Exact Mass324.08
IUPAC NameS-benzyl (2R)-2-[4-(trifluoromethyl)phenyl]propanethioate
SMILESC[C@@H](C(=O)SCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3OS/c1-12(14-7-9-15(10-8-14)17(18,19)20)16(21)22-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/t12-/m1/s1
InChIKeyCZYWFUQCLLTOFR-GFCCVEGCSA-N
XLogP5.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.37
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-benzyl (2R)-2-[4-(trifluoromethyl)phenyl]propanethioate?
The IUPAC name of S-benzyl (2R)-2-[4-(trifluoromethyl)phenyl]propanethioate (CID 146168222) is S-benzyl (2R)-2-[4-(trifluoromethyl)phenyl]propanethioate.
What is the SMILES notation for S-benzyl (2R)-2-[4-(trifluoromethyl)phenyl]propanethioate?
The canonical SMILES for S-benzyl (2R)-2-[4-(trifluoromethyl)phenyl]propanethioate is C[C@@H](C(=O)SCc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of S-benzyl (2R)-2-[4-(trifluoromethyl)phenyl]propanethioate?
The InChIKey is CZYWFUQCLLTOFR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15F3OS/c1-12(14-7-9-15(10-8-14)17(18,19)20)16(21)22-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/t12-/m1/s1.
What are the key properties of S-benzyl (2R)-2-[4-(trifluoromethyl)phenyl]propanethioate?
S-benzyl (2R)-2-[4-(trifluoromethyl)phenyl]propanethioate has a molecular weight of 324.37 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl (2R)-2-[4-(trifluoromethyl)phenyl]propanethioate is sourced from PubChem (CID 146168222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).