tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate

C16H22O3S — CID 106849446

IUPACtert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate
SMILESCCSc1ccc(C(=O)C(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H22O3S/c1-6-20-13-9-7-12(8-10-13)14(17)11(2)15(18)19-16(3,4)5/h7-11H,6H2,1-5H3
InChIKeyNCQJVQCFVBTWMS-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.96
Rot. Bonds5

About tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate

tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate (PubChem CID 106849446) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate
PubChem CID106849446
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Nametert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate
SMILESCCSc1ccc(C(=O)C(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H22O3S/c1-6-20-13-9-7-12(8-10-13)14(17)11(2)15(18)19-16(3,4)5/h7-11H,6H2,1-5H3
InChIKeyNCQJVQCFVBTWMS-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.96
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

tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972
tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate
CID 66338711
tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate
CID 81491684
ethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate
CID 106849443
tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate
CID 114015574
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 19382524
1-(4-ethylsulfanylphenyl)-2,2,3,3-tetrafluoropropan-1-one
CID 138756099
tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
CID 103399640
methyl 3-amino-3-(4-ethylsulfanylphenyl)-2,2-dimethylpropanoate
CID 116940309
3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate (CID 106849446) is tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate is CCSc1ccc(C(=O)C(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate?
The InChIKey is NCQJVQCFVBTWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-6-20-13-9-7-12(8-10-13)14(17)11(2)15(18)19-16(3,4)5/h7-11H,6H2,1-5H3.
What are the key properties of tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate?
tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate has a molecular weight of 294.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 106849446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).