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

C16H14F2O2S — CID 102533791

IUPACS-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylbutanethioate
SMILESO=C(Sc1ccccc1F)[C@@H](F)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C16H14F2O2S/c17-12-8-4-5-9-14(12)21-16(20)15(18)13(19)10-11-6-2-1-3-7-11/h1-9,13,15,19H,10H2/t13-,15-/m0/s1
InChIKeyHUVLJGPIHDMGJR-ZFWWWQNUSA-N
MW308.35 g/mol
LogP3.39
Rot. Bonds5

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

S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylbutanethioate (PubChem CID 102533791) has the molecular formula C16H14F2O2S and a molecular weight of 308.35 g/mol. Its IUPAC name is S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylbutanethioate.

Molecular Properties

Compound NameS-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylbutanethioate
PubChem CID102533791
Molecular FormulaC16H14F2O2S
Molecular Weight308.35 g/mol
Exact Mass308.07
IUPAC NameS-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylbutanethioate
SMILESO=C(Sc1ccccc1F)[C@@H](F)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C16H14F2O2S/c17-12-8-4-5-9-14(12)21-16(20)15(18)13(19)10-11-6-2-1-3-7-11/h1-9,13,15,19H,10H2/t13-,15-/m0/s1
InChIKeyHUVLJGPIHDMGJR-ZFWWWQNUSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-Fluorophenyl)-5-hydroxy-1-phenylhexan-3-one
CID 24881683
S-phenyl 3-hydroxy-3-phenylpropanethioate
CID 318929
2-[(4-Fluorophenyl)sulfanyl]-2-phenylacetic acid
CID 18072838
2-[(2-Fluorophenyl)sulfanyl]-2-phenylacetic acid
CID 18072247
2-[(2,4-Difluorophenyl)sulfanyl]-2-phenylacetic acid
CID 43236032
2-((2,5-Difluorophenyl)sulfanyl)-2-phenylacetic acid
CID 43236037
2-((3,4-Difluorophenyl)sulfanyl)-2-phenylacetic acid
CID 43236042
S-(2,3,4,5,6-pentafluorophenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 15091705
S-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 134931367
S-phenyl (3R)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanethioate
CID 176425832
{4-Fluoro-2-[(4-fluorophenyl)sulfanyl]phenyl}acetic acid
CID 12756949
3-Fluoro-6-(phenylthio)-phenylacetic acid
CID 12232355

Frequently Asked Questions

What is the IUPAC name of S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylbutanethioate?
The IUPAC name of S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylbutanethioate (CID 102533791) is S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylbutanethioate.
What is the SMILES notation for S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylbutanethioate?
The canonical SMILES for S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylbutanethioate is O=C(Sc1ccccc1F)[C@@H](F)[C@@H](O)Cc1ccccc1.
What is the InChIKey of S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylbutanethioate?
The InChIKey is HUVLJGPIHDMGJR-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H14F2O2S/c17-12-8-4-5-9-14(12)21-16(20)15(18)13(19)10-11-6-2-1-3-7-11/h1-9,13,15,19H,10H2/t13-,15-/m0/s1.
What are the key properties of S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylbutanethioate?
S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-4-phenylbutanethioate has a molecular weight of 308.35 g/mol, XLogP of 3.39, 5 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-4-phenylbutanethioate is sourced from PubChem (CID 102533791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).