2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid

C13H16O3S — CID 141061743

IUPAC2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid
SMILESCCSc1ccc(CC(C(C)=O)C(=O)O)cc1
InChIInChI=1S/C13H16O3S/c1-3-17-11-6-4-10(5-7-11)8-12(9(2)14)13(15)16/h4-7,12H,3,8H2,1-2H3,(H,15,16)
InChIKeyUXALNJFQGQEUOQ-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.63
Rot. Bonds6

About 2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid

2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid (PubChem CID 141061743) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid
PubChem CID141061743
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid
SMILESCCSc1ccc(CC(C(C)=O)C(=O)O)cc1
InChIInChI=1S/C13H16O3S/c1-3-17-11-6-4-10(5-7-11)8-12(9(2)14)13(15)16/h4-7,12H,3,8H2,1-2H3,(H,15,16)
InChIKeyUXALNJFQGQEUOQ-UHFFFAOYSA-N
XLogP2.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid
CID 172849311
1-(4-ethylsulfanylphenyl)butan-2-ol
CID 91658585
2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid
CID 54360854
2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid
CID 115005516
2-amino-3-[(4-ethylsulfanylphenyl)methylamino]propanoic acid
CID 115240702
2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
4-(4-ethylsulfanylphenyl)butan-2-one
CID 96657765
2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid
CID 141240028
4-(2-acetyl-3-oxobutyl)benzoic acid
CID 91216903
2-[(4-ethylsulfanylphenyl)methyl]-3-methylbutan-1-ol
CID 116931016
2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid
CID 82473470
2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid
CID 117034707

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid?
The IUPAC name of 2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid (CID 141061743) is 2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid.
What is the SMILES notation for 2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid?
The canonical SMILES for 2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid is CCSc1ccc(CC(C(C)=O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid?
The InChIKey is UXALNJFQGQEUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-3-17-11-6-4-10(5-7-11)8-12(9(2)14)13(15)16/h4-7,12H,3,8H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid?
2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid has a molecular weight of 252.33 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid is sourced from PubChem (CID 141061743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).