2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid

C20H22O3S — CID 18533076

IUPAC2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid
SMILESCC(=O)c1ccc(SCC(CCCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H22O3S/c1-15(21)17-10-12-19(13-11-17)24-14-18(20(22)23)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13,18H,5,8-9,14H2,1H3,(H,22,23)
InChIKeyUDUZLYJDDFXTHW-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.70
Rot. Bonds9

About 2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid

2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid (PubChem CID 18533076) has the molecular formula C20H22O3S and a molecular weight of 342.46 g/mol. Its IUPAC name is 2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid
PubChem CID18533076
Molecular FormulaC20H22O3S
Molecular Weight342.46 g/mol
Exact Mass342.13
IUPAC Name2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid
SMILESCC(=O)c1ccc(SCC(CCCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C20H22O3S/c1-15(21)17-10-12-19(13-11-17)24-14-18(20(22)23)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13,18H,5,8-9,14H2,1H3,(H,22,23)
InChIKeyUDUZLYJDDFXTHW-UHFFFAOYSA-N
XLogP4.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
CID 18533017
[1-(4-acetylphenyl)-4-phenylbutyl] benzoate
CID 102495089
2-[(4-benzoylphenyl)sulfanylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid
CID 18533132
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
6-phenyl-2-(sulfanylmethyl)hexanoic acid
CID 10900700
5-phenyl-2-(phosphorosomethyl)pentanoic acid
CID 172849260
5-phenyl-1-phenylsulfanylpentan-2-amine
CID 65141833
2-[[hydroxy(naphthalen-2-ylsulfanylmethyl)phosphoryl]methyl]-5-phenylpentanoic acid
CID 57098796
4-(1-carboxy-4-phenylbutyl)benzoic acid
CID 82136611
(2S)-2,5-diphenylpentanoic acid
CID 7054365

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid?
The IUPAC name of 2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid (CID 18533076) is 2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid.
What is the SMILES notation for 2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid?
The canonical SMILES for 2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid is CC(=O)c1ccc(SCC(CCCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid?
The InChIKey is UDUZLYJDDFXTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3S/c1-15(21)17-10-12-19(13-11-17)24-14-18(20(22)23)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13,18H,5,8-9,14H2,1H3,(H,22,23).
What are the key properties of 2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid?
2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid has a molecular weight of 342.46 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid is sourced from PubChem (CID 18533076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).