4-(4-methylsulfanylphenyl)-4-oxobutanoic acid

C11H12O3S — CID 2063715

IUPAC4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
SMILESCSc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C11H12O3S/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyBFZJEFYDHMQRGJ-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.46
Rot. Bonds5

About 4-(4-methylsulfanylphenyl)-4-oxobutanoic acid

4-(4-methylsulfanylphenyl)-4-oxobutanoic acid (PubChem CID 2063715) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
PubChem CID2063715
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
SMILESCSc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C11H12O3S/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyBFZJEFYDHMQRGJ-UHFFFAOYSA-N
XLogP2.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-methylsulfanylphenyl)-4-oxobutanoic acid (CID 2063715) is 4-(4-methylsulfanylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methylsulfanylphenyl)-4-oxobutanoic acid is CSc1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)-4-oxobutanoic acid?
The InChIKey is BFZJEFYDHMQRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14).
What are the key properties of 4-(4-methylsulfanylphenyl)-4-oxobutanoic acid?
4-(4-methylsulfanylphenyl)-4-oxobutanoic acid has a molecular weight of 224.28 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 2063715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).