ethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate

C12H14O4S — CID 11265289

IUPACethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate
SMILESCCOC(=O)[C@@H](O)CC(=O)Sc1ccccc1
InChIInChI=1S/C12H14O4S/c1-2-16-12(15)10(13)8-11(14)17-9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3/t10-/m0/s1
InChIKeyRHTOSTINGRLNEX-JTQLQIEISA-N
MW254.31 g/mol
LogP1.62
Rot. Bonds5

About ethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate

ethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate (PubChem CID 11265289) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate
PubChem CID11265289
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Nameethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate
SMILESCCOC(=O)[C@@H](O)CC(=O)Sc1ccccc1
InChIInChI=1S/C12H14O4S/c1-2-16-12(15)10(13)8-11(14)17-9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3/t10-/m0/s1
InChIKeyRHTOSTINGRLNEX-JTQLQIEISA-N
XLogP1.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.62
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

(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one
CID 46930652
[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate
CID 11437587
(2-Hydroxy-3-phenylsulfanylpropyl) acetate
CID 13777299
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
(3,3,3-Trifluoro-2-hydroxy-1-phenylsulfanylpropyl) butanoate
CID 139612421
ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 10859870
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-methyl-4-oxo-4-phenylsulfanylbutanoate
CID 102092208
ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 102092209
ethyl (2S,3R)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 102092210

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate (CID 11265289) is ethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate is CCOC(=O)[C@@H](O)CC(=O)Sc1ccccc1.
What is the InChIKey of ethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate?
The InChIKey is RHTOSTINGRLNEX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14O4S/c1-2-16-12(15)10(13)8-11(14)17-9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate?
ethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate has a molecular weight of 254.31 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-4-oxo-4-phenylsulfanylbutanoate is sourced from PubChem (CID 11265289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).