methyl 2-(ethylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate

C15H20O3S — CID 139603714

IUPACmethyl 2-(ethylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate
SMILESCCSCC(CC(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C15H20O3S/c1-4-19-10-13(15(17)18-3)9-14(16)12-7-5-11(2)6-8-12/h5-8,13H,4,9-10H2,1-3H3
InChIKeyBHNDAZAFIIGKSM-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.11
Rot. Bonds7

About methyl 2-(ethylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate

methyl 2-(ethylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 139603714) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 2-(ethylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(ethylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate
PubChem CID139603714
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Namemethyl 2-(ethylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate
SMILESCCSCC(CC(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C15H20O3S/c1-4-19-10-13(15(17)18-3)9-14(16)12-7-5-11(2)6-8-12/h5-8,13H,4,9-10H2,1-3H3
InChIKeyBHNDAZAFIIGKSM-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Esonarimod
CID 127998
beta-(p-Cumoyl)propionic acid
CID 96145
4-(4-Methylphenyl)-2-[(4-methylphenyl)sulfanyl]-4-oxobutanoic acid
CID 2729589
4-Oxo-4-(4-propylphenyl)butanoic acid
CID 725542
4-(4-Isobutylphenyl)-4-oxobutanoic acid
CID 155954
2-(Carboxymethylsulfanyl)-4-[2,5-di(propan-2-yl)phenyl]-4-oxobutanoic acid
CID 11394035
2-(Carboxymethylsulfanyl)-4-oxo-4-(2,4,6-triethylphenyl)butanoic acid
CID 11473625
Benzenebutanoic acid, gamma-oxo-, methyl ester
CID 141190
Methyl 3-(4-acetylphenyl)propanoate
CID 231342
4-(4-Butylphenyl)-4-oxobutanoic acid
CID 2801475
2-(Carboxymethylsulfanyl)-4-[2,4-di(propan-2-yl)phenyl]-4-oxobutanoic acid
CID 11175606
2-(Carboxymethylsulfanyl)-4-oxo-4-[2,4,6-tri(propan-2-yl)phenyl]butanoic acid
CID 11223158

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 2-(ethylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate (CID 139603714) is methyl 2-(ethylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 2-(ethylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 2-(ethylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate is CCSCC(CC(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(ethylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is BHNDAZAFIIGKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-4-19-10-13(15(17)18-3)9-14(16)12-7-5-11(2)6-8-12/h5-8,13H,4,9-10H2,1-3H3.
What are the key properties of methyl 2-(ethylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate?
methyl 2-(ethylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 280.39 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 139603714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).