S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate

C17H16F2O2S — CID 121331700

IUPACS-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate
SMILESO=C(Sc1ccccc1F)[C@@H](F)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C17H16F2O2S/c18-13-8-4-5-9-15(13)22-17(21)16(19)14(20)11-10-12-6-2-1-3-7-12/h1-9,14,16,20H,10-11H2/t14-,16-/m0/s1
InChIKeyZKWCMCLWUONMCO-HOCLYGCPSA-N
MW322.38 g/mol
LogP3.78
Rot. Bonds6

About S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate

S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate (PubChem CID 121331700) has the molecular formula C17H16F2O2S and a molecular weight of 322.38 g/mol. Its IUPAC name is S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate.

Molecular Properties

Compound NameS-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate
PubChem CID121331700
Molecular FormulaC17H16F2O2S
Molecular Weight322.38 g/mol
Exact Mass322.08
IUPAC NameS-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate
SMILESO=C(Sc1ccccc1F)[C@@H](F)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C17H16F2O2S/c18-13-8-4-5-9-15(13)22-17(21)16(19)14(20)11-10-12-6-2-1-3-7-12/h1-9,14,16,20H,10-11H2/t14-,16-/m0/s1
InChIKeyZKWCMCLWUONMCO-HOCLYGCPSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-5-phenylpentanethioate?
The IUPAC name of S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate (CID 121331700) is S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate.
What is the SMILES notation for S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate?
The canonical SMILES for S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate is O=C(Sc1ccccc1F)[C@@H](F)[C@@H](O)CCc1ccccc1.
What is the InChIKey of S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate?
The InChIKey is ZKWCMCLWUONMCO-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H16F2O2S/c18-13-8-4-5-9-15(13)22-17(21)16(19)14(20)11-10-12-6-2-1-3-7-12/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-5-phenylpentanethioate?
S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate has a molecular weight of 322.38 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate is sourced from PubChem (CID 121331700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).