3-methyl-5-oxo-5-(4-phenylsulfanylphenyl)pentanoic acid

C18H18O3S — CID 90655689

IUPAC3-methyl-5-oxo-5-(4-phenylsulfanylphenyl)pentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C18H18O3S/c1-13(12-18(20)21)11-17(19)14-7-9-16(10-8-14)22-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,20,21)
InChIKeyBEGXNYDLAPCBGR-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.52
Rot. Bonds7

About 3-methyl-5-oxo-5-(4-phenylsulfanylphenyl)pentanoic acid

3-methyl-5-oxo-5-(4-phenylsulfanylphenyl)pentanoic acid (PubChem CID 90655689) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-(4-phenylsulfanylphenyl)pentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-(4-phenylsulfanylphenyl)pentanoic acid
PubChem CID90655689
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name3-methyl-5-oxo-5-(4-phenylsulfanylphenyl)pentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C18H18O3S/c1-13(12-18(20)21)11-17(19)14-7-9-16(10-8-14)22-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,20,21)
InChIKeyBEGXNYDLAPCBGR-UHFFFAOYSA-N
XLogP4.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-5-(4-phenylsulfanylphenyl)pentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-(4-phenylsulfanylphenyl)pentanoic acid (CID 90655689) is 3-methyl-5-oxo-5-(4-phenylsulfanylphenyl)pentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-(4-phenylsulfanylphenyl)pentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-(4-phenylsulfanylphenyl)pentanoic acid is CC(CC(=O)O)CC(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 3-methyl-5-oxo-5-(4-phenylsulfanylphenyl)pentanoic acid?
The InChIKey is BEGXNYDLAPCBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-13(12-18(20)21)11-17(19)14-7-9-16(10-8-14)22-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,20,21).
What are the key properties of 3-methyl-5-oxo-5-(4-phenylsulfanylphenyl)pentanoic acid?
3-methyl-5-oxo-5-(4-phenylsulfanylphenyl)pentanoic acid has a molecular weight of 314.41 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-(4-phenylsulfanylphenyl)pentanoic acid is sourced from PubChem (CID 90655689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).