S-(4-methoxyphenyl) (2S)-2-fluoro-4-phenylbutanethioate

C17H17FO2S — CID 134951349

IUPACS-(4-methoxyphenyl) (2S)-2-fluoro-4-phenylbutanethioate
SMILESCOc1ccc(SC(=O)[C@@H](F)CCc2ccccc2)cc1
InChIInChI=1S/C17H17FO2S/c1-20-14-8-10-15(11-9-14)21-17(19)16(18)12-7-13-5-3-2-4-6-13/h2-6,8-11,16H,7,12H2,1H3/t16-/m0/s1
InChIKeyQUXJPISCODKFMK-INIZCTEOSA-N
MW304.39 g/mol
LogP4.28
Rot. Bonds6

About S-(4-methoxyphenyl) (2S)-2-fluoro-4-phenylbutanethioate

S-(4-methoxyphenyl) (2S)-2-fluoro-4-phenylbutanethioate (PubChem CID 134951349) has the molecular formula C17H17FO2S and a molecular weight of 304.39 g/mol. Its IUPAC name is S-(4-methoxyphenyl) (2S)-2-fluoro-4-phenylbutanethioate.

Molecular Properties

Compound NameS-(4-methoxyphenyl) (2S)-2-fluoro-4-phenylbutanethioate
PubChem CID134951349
Molecular FormulaC17H17FO2S
Molecular Weight304.39 g/mol
Exact Mass304.09
IUPAC NameS-(4-methoxyphenyl) (2S)-2-fluoro-4-phenylbutanethioate
SMILESCOc1ccc(SC(=O)[C@@H](F)CCc2ccccc2)cc1
InChIInChI=1S/C17H17FO2S/c1-20-14-8-10-15(11-9-14)21-17(19)16(18)12-7-13-5-3-2-4-6-13/h2-6,8-11,16H,7,12H2,1H3/t16-/m0/s1
InChIKeyQUXJPISCODKFMK-INIZCTEOSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(4-methoxyphenyl) (2S)-2-fluoro-4-phenylbutanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(4-methoxyphenyl) (2S)-2-fluoro-4-phenylbutanethioate?
The IUPAC name of S-(4-methoxyphenyl) (2S)-2-fluoro-4-phenylbutanethioate (CID 134951349) is S-(4-methoxyphenyl) (2S)-2-fluoro-4-phenylbutanethioate.
What is the SMILES notation for S-(4-methoxyphenyl) (2S)-2-fluoro-4-phenylbutanethioate?
The canonical SMILES for S-(4-methoxyphenyl) (2S)-2-fluoro-4-phenylbutanethioate is COc1ccc(SC(=O)[C@@H](F)CCc2ccccc2)cc1.
What is the InChIKey of S-(4-methoxyphenyl) (2S)-2-fluoro-4-phenylbutanethioate?
The InChIKey is QUXJPISCODKFMK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17FO2S/c1-20-14-8-10-15(11-9-14)21-17(19)16(18)12-7-13-5-3-2-4-6-13/h2-6,8-11,16H,7,12H2,1H3/t16-/m0/s1.
What are the key properties of S-(4-methoxyphenyl) (2S)-2-fluoro-4-phenylbutanethioate?
S-(4-methoxyphenyl) (2S)-2-fluoro-4-phenylbutanethioate has a molecular weight of 304.39 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methoxyphenyl) (2S)-2-fluoro-4-phenylbutanethioate is sourced from PubChem (CID 134951349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).