2-(2-benzoyl-3-oxo-1-phenylbutyl)sulfanylacetic acid

C19H18O4S — CID 71337340

IUPAC2-(2-benzoyl-3-oxo-1-phenylbutyl)sulfanylacetic acid
SMILESCC(=O)C(C(=O)c1ccccc1)C(SCC(=O)O)c1ccccc1
InChIInChI=1S/C19H18O4S/c1-13(20)17(18(23)14-8-4-2-5-9-14)19(24-12-16(21)22)15-10-6-3-7-11-15/h2-11,17,19H,12H2,1H3,(H,21,22)
InChIKeyIUDYBFQVIUCEJX-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.63
Rot. Bonds8

About 2-(2-benzoyl-3-oxo-1-phenylbutyl)sulfanylacetic acid

2-(2-benzoyl-3-oxo-1-phenylbutyl)sulfanylacetic acid (PubChem CID 71337340) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(2-benzoyl-3-oxo-1-phenylbutyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2-benzoyl-3-oxo-1-phenylbutyl)sulfanylacetic acid
PubChem CID71337340
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name2-(2-benzoyl-3-oxo-1-phenylbutyl)sulfanylacetic acid
SMILESCC(=O)C(C(=O)c1ccccc1)C(SCC(=O)O)c1ccccc1
InChIInChI=1S/C19H18O4S/c1-13(20)17(18(23)14-8-4-2-5-9-14)19(24-12-16(21)22)15-10-6-3-7-11-15/h2-11,17,19H,12H2,1H3,(H,21,22)
InChIKeyIUDYBFQVIUCEJX-UHFFFAOYSA-N
XLogP3.63
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-2-methyl-1,3-diphenylhexane-1,5-dione
CID 138982358
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
2-benzoyl-3-methylsulfanyl-N,3-diphenylpropanamide
CID 163810301
2-[carboxymethylsulfanyl-[4-(1,2,2-triphenylethenyl)phenyl]methyl]sulfanylacetic acid
CID 102231191
(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388
2-hydroxy-1,2-diphenylethanone;propanoic acid
CID 159329247
1,2-diphenylpentane-1,4-dione
CID 13184730
2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione
CID 118908365
3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid
CID 56995833
2,2-bis(ethylsulfanyl)-1-phenylethanone
CID 12815307
S-(1-oxo-1-phenylpropan-2-yl) ethanethioate
CID 121219980
2-butylsulfanyl-1,2-diphenylethanone
CID 4125598

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyl-3-oxo-1-phenylbutyl)sulfanylacetic acid?
The IUPAC name of 2-(2-benzoyl-3-oxo-1-phenylbutyl)sulfanylacetic acid (CID 71337340) is 2-(2-benzoyl-3-oxo-1-phenylbutyl)sulfanylacetic acid.
What is the SMILES notation for 2-(2-benzoyl-3-oxo-1-phenylbutyl)sulfanylacetic acid?
The canonical SMILES for 2-(2-benzoyl-3-oxo-1-phenylbutyl)sulfanylacetic acid is CC(=O)C(C(=O)c1ccccc1)C(SCC(=O)O)c1ccccc1.
What is the InChIKey of 2-(2-benzoyl-3-oxo-1-phenylbutyl)sulfanylacetic acid?
The InChIKey is IUDYBFQVIUCEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4S/c1-13(20)17(18(23)14-8-4-2-5-9-14)19(24-12-16(21)22)15-10-6-3-7-11-15/h2-11,17,19H,12H2,1H3,(H,21,22).
What are the key properties of 2-(2-benzoyl-3-oxo-1-phenylbutyl)sulfanylacetic acid?
2-(2-benzoyl-3-oxo-1-phenylbutyl)sulfanylacetic acid has a molecular weight of 342.42 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyl-3-oxo-1-phenylbutyl)sulfanylacetic acid is sourced from PubChem (CID 71337340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).