ethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate

C16H22O3S — CID 106849443

IUPACethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate
SMILESCCOC(=O)C(C(=O)c1ccc(SCC)cc1)C(C)C
InChIInChI=1S/C16H22O3S/c1-5-19-16(18)14(11(3)4)15(17)12-7-9-13(10-8-12)20-6-2/h7-11,14H,5-6H2,1-4H3
InChIKeyKANHKWJZUOHJGV-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.82
Rot. Bonds7

About ethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate

ethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate (PubChem CID 106849443) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is ethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate
PubChem CID106849443
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Nameethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate
SMILESCCOC(=O)C(C(=O)c1ccc(SCC)cc1)C(C)C
InChIInChI=1S/C16H22O3S/c1-5-19-16(18)14(11(3)4)15(17)12-7-9-13(10-8-12)20-6-2/h7-11,14H,5-6H2,1-4H3
InChIKeyKANHKWJZUOHJGV-UHFFFAOYSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.82
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

1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate
CID 106849446
ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
CID 82164881
ethyl 4-propylsulfanylbenzoate
CID 82553757
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-3-methylbutanoate
CID 134441087
3-(4-ethylsulfanylphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924218
ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate
CID 10833035
ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate
CID 15882365
ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate
CID 174936390
diethyl 2-[1-(4-hydroxyphenyl)ethyl]propanedioate
CID 10265664

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate (CID 106849443) is ethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate is CCOC(=O)C(C(=O)c1ccc(SCC)cc1)C(C)C.
What is the InChIKey of ethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate?
The InChIKey is KANHKWJZUOHJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-5-19-16(18)14(11(3)4)15(17)12-7-9-13(10-8-12)20-6-2/h7-11,14H,5-6H2,1-4H3.
What are the key properties of ethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate?
ethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate has a molecular weight of 294.42 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate is sourced from PubChem (CID 106849443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).