4-oxo-3-phenyl-5-sulfanylpentanoic acid

C11H12O3S — CID 57219313

IUPAC4-oxo-3-phenyl-5-sulfanylpentanoic acid
SMILESO=C(O)CC(C(=O)CS)c1ccccc1
InChIInChI=1S/C11H12O3S/c12-10(7-15)9(6-11(13)14)8-4-2-1-3-5-8/h1-5,9,15H,6-7H2,(H,13,14)
InChIKeyZCVFUDQIZVANIH-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.74
Rot. Bonds5

About 4-oxo-3-phenyl-5-sulfanylpentanoic acid

4-oxo-3-phenyl-5-sulfanylpentanoic acid (PubChem CID 57219313) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 4-oxo-3-phenyl-5-sulfanylpentanoic acid.

Molecular Properties

Compound Name4-oxo-3-phenyl-5-sulfanylpentanoic acid
PubChem CID57219313
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name4-oxo-3-phenyl-5-sulfanylpentanoic acid
SMILESO=C(O)CC(C(=O)CS)c1ccccc1
InChIInChI=1S/C11H12O3S/c12-10(7-15)9(6-11(13)14)8-4-2-1-3-5-8/h1-5,9,15H,6-7H2,(H,13,14)
InChIKeyZCVFUDQIZVANIH-UHFFFAOYSA-N
XLogP1.74
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-phenylbutanedioic acid
CID 161009404
europium;tris(2-phenylbutanedioic acid)
CID 156846982
5-(4-fluorophenyl)-4-oxo-3-phenylpentanoic acid
CID 19982758
benzhydrylbenzene;2-sulfanylacetic acid
CID 87429481
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
4-methyl-3-phenylpentanoic acid
CID 3249521
(3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid
CID 97456126
3-chloro-3-phenylpropanoic acid
CID 22742526
3,4-diphenylhexanoic acid
CID 153127747
ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid)
CID 87208179
(2S,3S)-2-amino-3-phenylpentanedioic acid
CID 907743
2-(2-carboxy-1-phenylethyl)benzoic acid
CID 67733190

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-phenyl-5-sulfanylpentanoic acid?
The IUPAC name of 4-oxo-3-phenyl-5-sulfanylpentanoic acid (CID 57219313) is 4-oxo-3-phenyl-5-sulfanylpentanoic acid.
What is the SMILES notation for 4-oxo-3-phenyl-5-sulfanylpentanoic acid?
The canonical SMILES for 4-oxo-3-phenyl-5-sulfanylpentanoic acid is O=C(O)CC(C(=O)CS)c1ccccc1.
What is the InChIKey of 4-oxo-3-phenyl-5-sulfanylpentanoic acid?
The InChIKey is ZCVFUDQIZVANIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c12-10(7-15)9(6-11(13)14)8-4-2-1-3-5-8/h1-5,9,15H,6-7H2,(H,13,14).
What are the key properties of 4-oxo-3-phenyl-5-sulfanylpentanoic acid?
4-oxo-3-phenyl-5-sulfanylpentanoic acid has a molecular weight of 224.28 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-phenyl-5-sulfanylpentanoic acid is sourced from PubChem (CID 57219313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).