3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid

C13H14O4S — CID 57122360

IUPAC3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C13H14O4S/c14-11(9-18-7-6-13(16)17)8-12(15)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)
InChIKeyVAOJTBJSVJYRMR-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.04
Rot. Bonds8

About 3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid

3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid (PubChem CID 57122360) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid
PubChem CID57122360
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C13H14O4S/c14-11(9-18-7-6-13(16)17)8-12(15)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)
InChIKeyVAOJTBJSVJYRMR-UHFFFAOYSA-N
XLogP2.04
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione
CID 20510696
5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione
CID 20510698
1-phenyl-4-phenylsulfanylbutane-1,3-dione
CID 14288880
3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one
CID 4144349
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
3-(2-benzamidoethylsulfanyl)propanoic acid
CID 71051186
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
1,8-diphenyloctane-1,3,8-trione
CID 140639735
3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene
CID 70572078
1-phenyldecane-1,3,6,9-tetrone
CID 132518013
3-(3-naphthalen-2-yloxy-2-oxopropyl)sulfanylpropanoic acid
CID 10990343

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid?
The IUPAC name of 3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid (CID 57122360) is 3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid is O=C(O)CCSCC(=O)CC(=O)c1ccccc1.
What is the InChIKey of 3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid?
The InChIKey is VAOJTBJSVJYRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c14-11(9-18-7-6-13(16)17)8-12(15)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17).
What are the key properties of 3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid?
3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid has a molecular weight of 266.32 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid is sourced from PubChem (CID 57122360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).