ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate

C13H16O4S — CID 102092208

IUPACethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C13H16O4S/c1-3-17-12(15)11(14)9(2)13(16)18-10-7-5-4-6-8-10/h4-9,11,14H,3H2,1-2H3/t9-,11+/m1/s1
InChIKeyLOQNTVKIYIXFOR-KOLCDFICSA-N
MW268.33 g/mol
LogP1.87
Rot. Bonds5

About ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate

ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate (PubChem CID 102092208) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate
PubChem CID102092208
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Nameethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C13H16O4S/c1-3-17-12(15)11(14)9(2)13(16)18-10-7-5-4-6-8-10/h4-9,11,14H,3H2,1-2H3/t9-,11+/m1/s1
InChIKeyLOQNTVKIYIXFOR-KOLCDFICSA-N
XLogP1.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3S,4S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylhexanoate
CID 44185163
S-(2-fluorophenyl) (2S,3S)-4-butoxy-2-fluoro-3-hydroxybutanethioate
CID 121336373
ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 10859870
ethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate
CID 11265289
ethyl (2R,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 11460239
Ethyl 2-hydroxy-2-methyl-4-oxo-4-phenylsulfanylbutanoate
CID 44238489
ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 102092209
ethyl (2S,3R)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 102092210
4-Ethoxy-3-hydroxy-3-methyl-4-oxo-2-phenylsulfanylcarbonylbutanoate
CID 134834919
ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 134918360
ethyl (2S,3S)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 134918361
ethyl (2S,3S)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 134918504

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate?
The IUPAC name of ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate (CID 102092208) is ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate?
The canonical SMILES for ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate is CCOC(=O)[C@@H](O)[C@@H](C)C(=O)Sc1ccccc1.
What is the InChIKey of ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate?
The InChIKey is LOQNTVKIYIXFOR-KOLCDFICSA-N. The full InChI is InChI=1S/C13H16O4S/c1-3-17-12(15)11(14)9(2)13(16)18-10-7-5-4-6-8-10/h4-9,11,14H,3H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate?
ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate has a molecular weight of 268.33 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate is sourced from PubChem (CID 102092208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).