4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid

C17H16O3S — CID 23005244

IUPAC4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid
SMILESCSc1ccc(-c2ccc(C(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C17H16O3S/c1-21-15-8-6-13(7-9-15)12-2-4-14(5-3-12)16(18)10-11-17(19)20/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeySXIPTKMQXHAHCS-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.12
Rot. Bonds6

About 4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid

4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid (PubChem CID 23005244) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid
PubChem CID23005244
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid
SMILESCSc1ccc(-c2ccc(C(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C17H16O3S/c1-21-15-8-6-13(7-9-15)12-2-4-14(5-3-12)16(18)10-11-17(19)20/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeySXIPTKMQXHAHCS-UHFFFAOYSA-N
XLogP4.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione
CID 18183648
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene
CID 161175426
4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one
CID 86219757
4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165396
5-(4-methylsulfanylphenyl)-5-oxopentanoate
CID 7009060
4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165387
9-(4-methylsulfanylphenyl)-9-oxononanal
CID 159977926
3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60989458
4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165392
CID 89129165
CID 89129165
N'-methyl-4-(4-methylsulfanylphenyl)-4-oxo-N'-phenylbutanehydrazide
CID 44759171
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79214701

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid (CID 23005244) is 4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid is CSc1ccc(-c2ccc(C(=O)CCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid?
The InChIKey is SXIPTKMQXHAHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-21-15-8-6-13(7-9-15)12-2-4-14(5-3-12)16(18)10-11-17(19)20/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of 4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid?
4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid has a molecular weight of 300.38 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 23005244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).