ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate

C14H18O4S — CID 102092209

IUPACethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](CC)C(=O)Sc1ccccc1
InChIInChI=1S/C14H18O4S/c1-3-11(12(15)13(16)18-4-2)14(17)19-10-8-6-5-7-9-10/h5-9,11-12,15H,3-4H2,1-2H3/t11-,12+/m1/s1
InChIKeyFGXDYKKMKBYGKG-NEPJUHHUSA-N
MW282.36 g/mol
LogP2.26
Rot. Bonds6

About ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate

ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate (PubChem CID 102092209) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
PubChem CID102092209
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Nameethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
SMILESCCOC(=O)[C@@H](O)[C@@H](CC)C(=O)Sc1ccccc1
InChIInChI=1S/C14H18O4S/c1-3-11(12(15)13(16)18-4-2)14(17)19-10-8-6-5-7-9-10/h5-9,11-12,15H,3-4H2,1-2H3/t11-,12+/m1/s1
InChIKeyFGXDYKKMKBYGKG-NEPJUHHUSA-N
XLogP2.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.26
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
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-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate
CID 15618217
Ethyl 2-hydroxy-2-methyl-4-oxo-4-phenylsulfanylbutanoate
CID 44238489
(3R,4S,5S)-3-(benzenesulfonylmethyl)-4-hydroxy-5-methyloxolan-2-one
CID 60143515
ethyl (2S,3R)-2-hydroxy-3-methyl-4-oxo-4-phenylsulfanylbutanoate
CID 102092208
ethyl (2S,3R)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 102092210
ethyl (3S,4S)-5-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate
CID 102331846
4-Ethoxy-3-hydroxy-3-methyl-4-oxo-2-phenylsulfanylcarbonylbutanoate
CID 134834919
dimethyl (2S,3R)-2-acetyloxy-3-(3-phenylsulfanylprop-2-ynyl)butanedioate
CID 134871056

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate?
The IUPAC name of ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate (CID 102092209) is ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate.
What is the SMILES notation for ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate?
The canonical SMILES for ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate is CCOC(=O)[C@@H](O)[C@@H](CC)C(=O)Sc1ccccc1.
What is the InChIKey of ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate?
The InChIKey is FGXDYKKMKBYGKG-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18O4S/c1-3-11(12(15)13(16)18-4-2)14(17)19-10-8-6-5-7-9-10/h5-9,11-12,15H,3-4H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate?
ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate has a molecular weight of 282.36 g/mol, XLogP of 2.26, 6 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-phenylsulfanylcarbonylpentanoate is sourced from PubChem (CID 102092209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).