S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylmethoxybutanethioate

C17H16F2O3S — CID 121331709

IUPACS-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylmethoxybutanethioate
SMILESO=C(Sc1ccccc1F)[C@@H](F)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C17H16F2O3S/c18-13-8-4-5-9-15(13)23-17(21)16(19)14(20)11-22-10-12-6-2-1-3-7-12/h1-9,14,16,20H,10-11H2/t14-,16-/m0/s1
InChIKeyASFDUKKVNZKPJB-HOCLYGCPSA-N
MW338.38 g/mol
LogP3.36
Rot. Bonds7

About S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylmethoxybutanethioate

S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylmethoxybutanethioate (PubChem CID 121331709) has the molecular formula C17H16F2O3S and a molecular weight of 338.38 g/mol. Its IUPAC name is S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylmethoxybutanethioate.

Molecular Properties

Compound NameS-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylmethoxybutanethioate
PubChem CID121331709
Molecular FormulaC17H16F2O3S
Molecular Weight338.38 g/mol
Exact Mass338.08
IUPAC NameS-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylmethoxybutanethioate
SMILESO=C(Sc1ccccc1F)[C@@H](F)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C17H16F2O3S/c18-13-8-4-5-9-15(13)23-17(21)16(19)14(20)11-22-10-12-6-2-1-3-7-12/h1-9,14,16,20H,10-11H2/t14-,16-/m0/s1
InChIKeyASFDUKKVNZKPJB-HOCLYGCPSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylmethoxybutanethioate?
The IUPAC name of S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylmethoxybutanethioate (CID 121331709) is S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylmethoxybutanethioate.
What is the SMILES notation for S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylmethoxybutanethioate?
The canonical SMILES for S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylmethoxybutanethioate is O=C(Sc1ccccc1F)[C@@H](F)[C@@H](O)COCc1ccccc1.
What is the InChIKey of S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylmethoxybutanethioate?
The InChIKey is ASFDUKKVNZKPJB-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H16F2O3S/c18-13-8-4-5-9-15(13)23-17(21)16(19)14(20)11-22-10-12-6-2-1-3-7-12/h1-9,14,16,20H,10-11H2/t14-,16-/m0/s1.
What are the key properties of S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylmethoxybutanethioate?
S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylmethoxybutanethioate has a molecular weight of 338.38 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylmethoxybutanethioate is sourced from PubChem (CID 121331709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).