ethyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate

C15H20O3S — CID 166444937

IUPACethyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate
SMILESCCOC(=O)[C@@](C)(SCCc1ccccc1)C(C)=O
InChIInChI=1S/C15H20O3S/c1-4-18-14(17)15(3,12(2)16)19-11-10-13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3/t15-/m0/s1
InChIKeyFYZHTTOXKYKVSV-HNNXBMFYSA-N
MW280.39 g/mol
LogP2.87
Rot. Bonds7

About ethyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate

ethyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate (PubChem CID 166444937) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is ethyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate
PubChem CID166444937
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Nameethyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate
SMILESCCOC(=O)[C@@](C)(SCCc1ccccc1)C(C)=O
InChIInChI=1S/C15H20O3S/c1-4-18-14(17)15(3,12(2)16)19-11-10-13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3/t15-/m0/s1
InChIKeyFYZHTTOXKYKVSV-HNNXBMFYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate?
The IUPAC name of ethyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate (CID 166444937) is ethyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate.
What is the SMILES notation for ethyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate?
The canonical SMILES for ethyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate is CCOC(=O)[C@@](C)(SCCc1ccccc1)C(C)=O.
What is the InChIKey of ethyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate?
The InChIKey is FYZHTTOXKYKVSV-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-4-18-14(17)15(3,12(2)16)19-11-10-13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate?
ethyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate has a molecular weight of 280.39 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate is sourced from PubChem (CID 166444937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).