S-(2-phenylethyl) (3S)-4,4,4-trifluoro-3-phenylbutanethioate

C18H17F3OS — CID 134958521

IUPACS-(2-phenylethyl) (3S)-4,4,4-trifluoro-3-phenylbutanethioate
SMILESO=C(C[C@@H](c1ccccc1)C(F)(F)F)SCCc1ccccc1
InChIInChI=1S/C18H17F3OS/c19-18(20,21)16(15-9-5-2-6-10-15)13-17(22)23-12-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-/m0/s1
InChIKeyHYGMCAMQICVGFQ-INIZCTEOSA-N
MW338.39 g/mol
LogP5.23
Rot. Bonds6

About S-(2-phenylethyl) (3S)-4,4,4-trifluoro-3-phenylbutanethioate

S-(2-phenylethyl) (3S)-4,4,4-trifluoro-3-phenylbutanethioate (PubChem CID 134958521) has the molecular formula C18H17F3OS and a molecular weight of 338.39 g/mol. Its IUPAC name is S-(2-phenylethyl) (3S)-4,4,4-trifluoro-3-phenylbutanethioate.

Molecular Properties

Compound NameS-(2-phenylethyl) (3S)-4,4,4-trifluoro-3-phenylbutanethioate
PubChem CID134958521
Molecular FormulaC18H17F3OS
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC NameS-(2-phenylethyl) (3S)-4,4,4-trifluoro-3-phenylbutanethioate
SMILESO=C(C[C@@H](c1ccccc1)C(F)(F)F)SCCc1ccccc1
InChIInChI=1S/C18H17F3OS/c19-18(20,21)16(15-9-5-2-6-10-15)13-17(22)23-12-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-/m0/s1
InChIKeyHYGMCAMQICVGFQ-INIZCTEOSA-N
XLogP5.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.39
LogP ≤ 55.23
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-(2-phenylethyl) (3S)-4,4,4-trifluoro-3-phenylbutanethioate?
The IUPAC name of S-(2-phenylethyl) (3S)-4,4,4-trifluoro-3-phenylbutanethioate (CID 134958521) is S-(2-phenylethyl) (3S)-4,4,4-trifluoro-3-phenylbutanethioate.
What is the SMILES notation for S-(2-phenylethyl) (3S)-4,4,4-trifluoro-3-phenylbutanethioate?
The canonical SMILES for S-(2-phenylethyl) (3S)-4,4,4-trifluoro-3-phenylbutanethioate is O=C(C[C@@H](c1ccccc1)C(F)(F)F)SCCc1ccccc1.
What is the InChIKey of S-(2-phenylethyl) (3S)-4,4,4-trifluoro-3-phenylbutanethioate?
The InChIKey is HYGMCAMQICVGFQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17F3OS/c19-18(20,21)16(15-9-5-2-6-10-15)13-17(22)23-12-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-/m0/s1.
What are the key properties of S-(2-phenylethyl) (3S)-4,4,4-trifluoro-3-phenylbutanethioate?
S-(2-phenylethyl) (3S)-4,4,4-trifluoro-3-phenylbutanethioate has a molecular weight of 338.39 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-phenylethyl) (3S)-4,4,4-trifluoro-3-phenylbutanethioate is sourced from PubChem (CID 134958521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).