prop-2-enyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate

C16H20O3S — CID 166445113

IUPACprop-2-enyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate
SMILESC=CCOC(=O)[C@@](C)(SCCc1ccccc1)C(C)=O
InChIInChI=1S/C16H20O3S/c1-4-11-19-15(18)16(3,13(2)17)20-12-10-14-8-6-5-7-9-14/h4-9H,1,10-12H2,2-3H3/t16-/m0/s1
InChIKeyBGQVBPUMWLEUAM-INIZCTEOSA-N
MW292.40 g/mol
LogP3.04
Rot. Bonds8

About prop-2-enyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate

prop-2-enyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate (PubChem CID 166445113) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate
PubChem CID166445113
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Nameprop-2-enyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate
SMILESC=CCOC(=O)[C@@](C)(SCCc1ccccc1)C(C)=O
InChIInChI=1S/C16H20O3S/c1-4-11-19-15(18)16(3,13(2)17)20-12-10-14-8-6-5-7-9-14/h4-9H,1,10-12H2,2-3H3/t16-/m0/s1
InChIKeyBGQVBPUMWLEUAM-INIZCTEOSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate?
The IUPAC name of prop-2-enyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate (CID 166445113) is prop-2-enyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate.
What is the SMILES notation for prop-2-enyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate?
The canonical SMILES for prop-2-enyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate is C=CCOC(=O)[C@@](C)(SCCc1ccccc1)C(C)=O.
What is the InChIKey of prop-2-enyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate?
The InChIKey is BGQVBPUMWLEUAM-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20O3S/c1-4-11-19-15(18)16(3,13(2)17)20-12-10-14-8-6-5-7-9-14/h4-9H,1,10-12H2,2-3H3/t16-/m0/s1.
What are the key properties of prop-2-enyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate?
prop-2-enyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate has a molecular weight of 292.40 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate is sourced from PubChem (CID 166445113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).