methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate

C12H15FO3S — CID 102533423

IUPACmethyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate
SMILESCCS[C@@](F)(C(=O)OC)C(O)c1ccccc1
InChIInChI=1S/C12H15FO3S/c1-3-17-12(13,11(15)16-2)10(14)9-7-5-4-6-8-9/h4-8,10,14H,3H2,1-2H3/t10?,12-/m1/s1
InChIKeyHZBWGAKSVIYBLL-TVKKRMFBSA-N
MW258.31 g/mol
LogP2.31
Rot. Bonds5

About methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate

methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate (PubChem CID 102533423) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate
PubChem CID102533423
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Namemethyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate
SMILESCCS[C@@](F)(C(=O)OC)C(O)c1ccccc1
InChIInChI=1S/C12H15FO3S/c1-3-17-12(13,11(15)16-2)10(14)9-7-5-4-6-8-9/h4-8,10,14H,3H2,1-2H3/t10?,12-/m1/s1
InChIKeyHZBWGAKSVIYBLL-TVKKRMFBSA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate 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 methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate (CID 102533423) is methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate is CCS[C@@](F)(C(=O)OC)C(O)c1ccccc1.
What is the InChIKey of methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate?
The InChIKey is HZBWGAKSVIYBLL-TVKKRMFBSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-3-17-12(13,11(15)16-2)10(14)9-7-5-4-6-8-9/h4-8,10,14H,3H2,1-2H3/t10?,12-/m1/s1.
What are the key properties of methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate?
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate has a molecular weight of 258.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 102533423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).