2-benzyl-5-(4-methylsulfanylphenyl)-4-oxopentanoic acid

C19H20O3S — CID 152789965

IUPAC2-benzyl-5-(4-methylsulfanylphenyl)-4-oxopentanoic acid
SMILESCSc1ccc(CC(=O)CC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H20O3S/c1-23-18-9-7-15(8-10-18)12-17(20)13-16(19(21)22)11-14-5-3-2-4-6-14/h2-10,16H,11-13H2,1H3,(H,21,22)
InChIKeySFVVTWNZBPBRTK-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.85
Rot. Bonds8

About 2-benzyl-5-(4-methylsulfanylphenyl)-4-oxopentanoic acid

2-benzyl-5-(4-methylsulfanylphenyl)-4-oxopentanoic acid (PubChem CID 152789965) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is 2-benzyl-5-(4-methylsulfanylphenyl)-4-oxopentanoic acid.

Molecular Properties

Compound Name2-benzyl-5-(4-methylsulfanylphenyl)-4-oxopentanoic acid
PubChem CID152789965
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name2-benzyl-5-(4-methylsulfanylphenyl)-4-oxopentanoic acid
SMILESCSc1ccc(CC(=O)CC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H20O3S/c1-23-18-9-7-15(8-10-18)12-17(20)13-16(19(21)22)11-14-5-3-2-4-6-14/h2-10,16H,11-13H2,1H3,(H,21,22)
InChIKeySFVVTWNZBPBRTK-UHFFFAOYSA-N
XLogP3.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid
CID 163839106
(2R)-2-benzyl-5-(4-bromophenyl)-4-oxopentanamide
CID 147604512
2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid
CID 172849311
2-benzylbutanedioic acid;ethanol
CID 174894815
(2S)-2-benzyl-4-sulfanylidenepentanoic acid
CID 87997120
2-benzyl-4-methylpentanoic acid
CID 15416243
2-[(4-ethylsulfanylphenyl)methyl]-4-oxo-4-phenylbutanoic acid
CID 54360854
(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid
CID 176961805
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
1-(4-methylsulfanylphenyl)pentan-2-one
CID 91656008
1,5-diphenyl-4-sulfanylpentan-2-one
CID 87477477

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(4-methylsulfanylphenyl)-4-oxopentanoic acid?
The IUPAC name of 2-benzyl-5-(4-methylsulfanylphenyl)-4-oxopentanoic acid (CID 152789965) is 2-benzyl-5-(4-methylsulfanylphenyl)-4-oxopentanoic acid.
What is the SMILES notation for 2-benzyl-5-(4-methylsulfanylphenyl)-4-oxopentanoic acid?
The canonical SMILES for 2-benzyl-5-(4-methylsulfanylphenyl)-4-oxopentanoic acid is CSc1ccc(CC(=O)CC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-benzyl-5-(4-methylsulfanylphenyl)-4-oxopentanoic acid?
The InChIKey is SFVVTWNZBPBRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-23-18-9-7-15(8-10-18)12-17(20)13-16(19(21)22)11-14-5-3-2-4-6-14/h2-10,16H,11-13H2,1H3,(H,21,22).
What are the key properties of 2-benzyl-5-(4-methylsulfanylphenyl)-4-oxopentanoic acid?
2-benzyl-5-(4-methylsulfanylphenyl)-4-oxopentanoic acid has a molecular weight of 328.43 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(4-methylsulfanylphenyl)-4-oxopentanoic acid is sourced from PubChem (CID 152789965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).