ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate

C15H20O3S — CID 60743529

IUPACethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate
SMILESCCOC(=O)CC(=O)CSc1ccc(C(C)C)cc1
InChIInChI=1S/C15H20O3S/c1-4-18-15(17)9-13(16)10-19-14-7-5-12(6-8-14)11(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyUONIZUGYZZDKQI-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.42
Rot. Bonds7

About ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate

ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate (PubChem CID 60743529) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate
PubChem CID60743529
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Nameethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate
SMILESCCOC(=O)CC(=O)CSc1ccc(C(C)C)cc1
InChIInChI=1S/C15H20O3S/c1-4-18-15(17)9-13(16)10-19-14-7-5-12(6-8-14)11(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyUONIZUGYZZDKQI-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
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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Related Compounds

ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate
CID 60644018
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
[(1R)-3-ethoxy-3-oxo-1-(4-propan-2-ylphenyl)propyl]azanium
CID 7022712
ethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate
CID 64615017
ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63808556
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
ethyl 4-[3-(butanoylamino)phenyl]sulfanyl-3-oxobutanoate
CID 19318471
ethyl 2-(4-propan-2-ylphenyl)pentanoate
CID 83042532
ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate
CID 24749832
ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate
CID 167383651
ethyl 3-oxo-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoate
CID 60626192
ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate
CID 16766229

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate?
The IUPAC name of ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate (CID 60743529) is ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate.
What is the SMILES notation for ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate?
The canonical SMILES for ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate is CCOC(=O)CC(=O)CSc1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate?
The InChIKey is UONIZUGYZZDKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-4-18-15(17)9-13(16)10-19-14-7-5-12(6-8-14)11(2)3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate?
ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate has a molecular weight of 280.39 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate is sourced from PubChem (CID 60743529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).