ethyl 2-acetyl-5-(4-methylphenyl)-5-(2-methylphenyl)sulfanylpentanoate

C23H28O3S — CID 57478252

IUPACethyl 2-acetyl-5-(4-methylphenyl)-5-(2-methylphenyl)sulfanylpentanoate
SMILESCCOC(=O)C(CCC(Sc1ccccc1C)c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C23H28O3S/c1-5-26-23(25)20(18(4)24)14-15-22(19-12-10-16(2)11-13-19)27-21-9-7-6-8-17(21)3/h6-13,20,22H,5,14-15H2,1-4H3
InChIKeyRSQAOJUVIDINMS-UHFFFAOYSA-N
MW384.54 g/mol
LogP5.69
Rot. Bonds9

About ethyl 2-acetyl-5-(4-methylphenyl)-5-(2-methylphenyl)sulfanylpentanoate

ethyl 2-acetyl-5-(4-methylphenyl)-5-(2-methylphenyl)sulfanylpentanoate (PubChem CID 57478252) has the molecular formula C23H28O3S and a molecular weight of 384.54 g/mol. Its IUPAC name is ethyl 2-acetyl-5-(4-methylphenyl)-5-(2-methylphenyl)sulfanylpentanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-(4-methylphenyl)-5-(2-methylphenyl)sulfanylpentanoate
PubChem CID57478252
Molecular FormulaC23H28O3S
Molecular Weight384.54 g/mol
Exact Mass384.18
IUPAC Nameethyl 2-acetyl-5-(4-methylphenyl)-5-(2-methylphenyl)sulfanylpentanoate
SMILESCCOC(=O)C(CCC(Sc1ccccc1C)c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C23H28O3S/c1-5-26-23(25)20(18(4)24)14-15-22(19-12-10-16(2)11-13-19)27-21-9-7-6-8-17(21)3/h6-13,20,22H,5,14-15H2,1-4H3
InChIKeyRSQAOJUVIDINMS-UHFFFAOYSA-N
XLogP5.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 55.69
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 2-acetyl-5-(4-ethoxyphenyl)-5-phenylsulfanylpentanoate
CID 57478250
ethyl 2-(2-methylphenyl)sulfanylpentanoate
CID 79004796
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
ethyl 2-acetyl-5-phenylpentanoate
CID 14921745
benzyl 2-acetyl-5-(4-methylphenyl)-5-propan-2-yloxypentanoate
CID 18370641
3-(2-methylphenyl)sulfanylpentan-2-one
CID 165440104
ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
CID 51351279
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate
CID 7046713
2-(4-fluorophenyl)-2-(2-methylphenyl)sulfanylethanamine
CID 55014987
2-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylethanamine
CID 55014728
ethyl 2-[(2-amino-4-methylphenyl)methyl]-3-oxobutanoate
CID 144913014

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-5-(4-methylphenyl)-5-(2-methylphenyl)sulfanylpentanoate?
The IUPAC name of ethyl 2-acetyl-5-(4-methylphenyl)-5-(2-methylphenyl)sulfanylpentanoate (CID 57478252) is ethyl 2-acetyl-5-(4-methylphenyl)-5-(2-methylphenyl)sulfanylpentanoate.
What is the SMILES notation for ethyl 2-acetyl-5-(4-methylphenyl)-5-(2-methylphenyl)sulfanylpentanoate?
The canonical SMILES for ethyl 2-acetyl-5-(4-methylphenyl)-5-(2-methylphenyl)sulfanylpentanoate is CCOC(=O)C(CCC(Sc1ccccc1C)c1ccc(C)cc1)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-5-(4-methylphenyl)-5-(2-methylphenyl)sulfanylpentanoate?
The InChIKey is RSQAOJUVIDINMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3S/c1-5-26-23(25)20(18(4)24)14-15-22(19-12-10-16(2)11-13-19)27-21-9-7-6-8-17(21)3/h6-13,20,22H,5,14-15H2,1-4H3.
What are the key properties of ethyl 2-acetyl-5-(4-methylphenyl)-5-(2-methylphenyl)sulfanylpentanoate?
ethyl 2-acetyl-5-(4-methylphenyl)-5-(2-methylphenyl)sulfanylpentanoate has a molecular weight of 384.54 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-(4-methylphenyl)-5-(2-methylphenyl)sulfanylpentanoate is sourced from PubChem (CID 57478252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).