3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid

C24H20O3S — CID 141066182

IUPAC3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid
SMILESCc1ccc(SCC(=CC(=O)O)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C24H20O3S/c1-17-7-13-22(14-8-17)28-16-21(15-23(25)26)24(27)20-11-9-19(10-12-20)18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,25,26)
InChIKeyJPGOEGARFCGTKZ-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.65
Rot. Bonds7

About 3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid

3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid (PubChem CID 141066182) has the molecular formula C24H20O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid
PubChem CID141066182
Molecular FormulaC24H20O3S
Molecular Weight388.49 g/mol
Exact Mass388.11
IUPAC Name3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid
SMILESCc1ccc(SCC(=CC(=O)O)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C24H20O3S/c1-17-7-13-22(14-8-17)28-16-21(15-23(25)26)24(27)20-11-9-19(10-12-20)18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,25,26)
InChIKeyJPGOEGARFCGTKZ-UHFFFAOYSA-N
XLogP5.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;3-methyl-4-oxo-4-(4-phenylphenyl)but-2-enoic acid
CID 91568344
2-[4-(4-phenylbenzoyl)phenyl]sulfanylacetyl chloride
CID 175289176
(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid
CID 5385343
1-(4-acetylphenyl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-en-1-one
CID 178178335
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
N-methyl-2-(4-methylphenyl)sulfanyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50874866
2-[(4-methylphenyl)sulfanylmethyl]-1-[4-(2-methylpropanoyl)phenyl]prop-2-en-1-one
CID 174283171
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
N-[4-[2-(4-methylphenyl)sulfanylacetyl]phenyl]-2-phenylacetamide
CID 6421543
1-(4-ethylsulfanylphenyl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 67828986
1-methyl-4-[2-(4-phenylphenyl)ethylsulfanyl]benzene
CID 162410054
1-phenyl-2-[4-(4-sulfanylphenyl)phenyl]sulfanylethanone
CID 175876959

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid?
The IUPAC name of 3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid (CID 141066182) is 3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid.
What is the SMILES notation for 3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid?
The canonical SMILES for 3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid is Cc1ccc(SCC(=CC(=O)O)C(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid?
The InChIKey is JPGOEGARFCGTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O3S/c1-17-7-13-22(14-8-17)28-16-21(15-23(25)26)24(27)20-11-9-19(10-12-20)18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,25,26).
What are the key properties of 3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid?
3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid has a molecular weight of 388.49 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfanylmethyl]-4-oxo-4-(4-phenylphenyl)but-2-enoic acid is sourced from PubChem (CID 141066182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).