ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate

C13H16O4S — CID 11482565

IUPACethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate
SMILESCCOC(=O)C(O)CC(=O)SCc1ccccc1
InChIInChI=1S/C13H16O4S/c1-2-17-13(16)11(14)8-12(15)18-9-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3
InChIKeyWNQQNYUMAPVEPN-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.76
Rot. Bonds6

About ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate

ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate (PubChem CID 11482565) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate
PubChem CID11482565
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Nameethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate
SMILESCCOC(=O)C(O)CC(=O)SCc1ccccc1
InChIInChI=1S/C13H16O4S/c1-2-17-13(16)11(14)8-12(15)18-9-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3
InChIKeyWNQQNYUMAPVEPN-UHFFFAOYSA-N
XLogP1.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.76
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

4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
methyl (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate
CID 71813058
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate
CID 10684320
ethyl (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 11020407
ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate
CID 3791082
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 56851553
ethyl 2-amino-3-phenylpropanoate;isocyanic acid
CID 175019136

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate?
The IUPAC name of ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate (CID 11482565) is ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate.
What is the SMILES notation for ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate?
The canonical SMILES for ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate is CCOC(=O)C(O)CC(=O)SCc1ccccc1.
What is the InChIKey of ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate?
The InChIKey is WNQQNYUMAPVEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-2-17-13(16)11(14)8-12(15)18-9-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3.
What are the key properties of ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate?
ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate has a molecular weight of 268.33 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate is sourced from PubChem (CID 11482565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).