5-(4-methylphenyl)-2-(methylsulfanylmethyl)-5-oxopentanoic acid

C14H18O3S — CID 102062575

IUPAC5-(4-methylphenyl)-2-(methylsulfanylmethyl)-5-oxopentanoic acid
SMILESCSCC(CCC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H18O3S/c1-10-3-5-11(6-4-10)13(15)8-7-12(9-18-2)14(16)17/h3-6,12H,7-9H2,1-2H3,(H,16,17)
InChIKeyLQMJFQXXRFJKFH-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.02
Rot. Bonds7

About 5-(4-methylphenyl)-2-(methylsulfanylmethyl)-5-oxopentanoic acid

5-(4-methylphenyl)-2-(methylsulfanylmethyl)-5-oxopentanoic acid (PubChem CID 102062575) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-(methylsulfanylmethyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-methylphenyl)-2-(methylsulfanylmethyl)-5-oxopentanoic acid
PubChem CID102062575
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name5-(4-methylphenyl)-2-(methylsulfanylmethyl)-5-oxopentanoic acid
SMILESCSCC(CCC(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H18O3S/c1-10-3-5-11(6-4-10)13(15)8-7-12(9-18-2)14(16)17/h3-6,12H,7-9H2,1-2H3,(H,16,17)
InChIKeyLQMJFQXXRFJKFH-UHFFFAOYSA-N
XLogP3.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-6-(4-methylphenyl)-6-oxohexanoic acid
CID 22420412
2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid
CID 67892598
(2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal
CID 102367867
3-[methyl(2-methylsulfanylethyl)amino]-1-(4-methylphenyl)propan-1-one
CID 112664511
4-hydroxy-4-(4-methylphenyl)-1-phenylbutan-1-one
CID 132535803
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one
CID 116582789
5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one
CID 101165457
2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 101200992
(2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 92922693
3-[di(propan-2-yl)amino]-1-(4-methylphenyl)propan-1-one
CID 174749229
3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
CID 3664287

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-2-(methylsulfanylmethyl)-5-oxopentanoic acid?
The IUPAC name of 5-(4-methylphenyl)-2-(methylsulfanylmethyl)-5-oxopentanoic acid (CID 102062575) is 5-(4-methylphenyl)-2-(methylsulfanylmethyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-methylphenyl)-2-(methylsulfanylmethyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(4-methylphenyl)-2-(methylsulfanylmethyl)-5-oxopentanoic acid is CSCC(CCC(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of 5-(4-methylphenyl)-2-(methylsulfanylmethyl)-5-oxopentanoic acid?
The InChIKey is LQMJFQXXRFJKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-10-3-5-11(6-4-10)13(15)8-7-12(9-18-2)14(16)17/h3-6,12H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 5-(4-methylphenyl)-2-(methylsulfanylmethyl)-5-oxopentanoic acid?
5-(4-methylphenyl)-2-(methylsulfanylmethyl)-5-oxopentanoic acid has a molecular weight of 266.36 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2-(methylsulfanylmethyl)-5-oxopentanoic acid is sourced from PubChem (CID 102062575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).