4-(4-tert-butylphenyl)-2-(4-chlorophenyl)sulfanyl-4-oxobutanoic acid

C20H21ClO3S — CID 4251978

IUPAC4-(4-tert-butylphenyl)-2-(4-chlorophenyl)sulfanyl-4-oxobutanoic acid
SMILESCC(C)(C)c1ccc(C(=O)CC(Sc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C20H21ClO3S/c1-20(2,3)14-6-4-13(5-7-14)17(22)12-18(19(23)24)25-16-10-8-15(21)9-11-16/h4-11,18H,12H2,1-3H3,(H,23,24)
InChIKeyLWFKAUBYCJNQTD-UHFFFAOYSA-N
MW376.91 g/mol
LogP5.46
Rot. Bonds6

About 4-(4-tert-butylphenyl)-2-(4-chlorophenyl)sulfanyl-4-oxobutanoic acid

4-(4-tert-butylphenyl)-2-(4-chlorophenyl)sulfanyl-4-oxobutanoic acid (PubChem CID 4251978) has the molecular formula C20H21ClO3S and a molecular weight of 376.91 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-(4-chlorophenyl)sulfanyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-(4-chlorophenyl)sulfanyl-4-oxobutanoic acid
PubChem CID4251978
Molecular FormulaC20H21ClO3S
Molecular Weight376.91 g/mol
Exact Mass376.09
IUPAC Name4-(4-tert-butylphenyl)-2-(4-chlorophenyl)sulfanyl-4-oxobutanoic acid
SMILESCC(C)(C)c1ccc(C(=O)CC(Sc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C20H21ClO3S/c1-20(2,3)14-6-4-13(5-7-14)17(22)12-18(19(23)24)25-16-10-8-15(21)9-11-16/h4-11,18H,12H2,1-3H3,(H,23,24)
InChIKeyLWFKAUBYCJNQTD-UHFFFAOYSA-N
XLogP5.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.91
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tanomastat
CID 6918336
4-(((4-Chlorophenyl)thio)methyl)benzoic acid
CID 366613
4-(4-Methylphenyl)-2-[(4-methylphenyl)sulfanyl]-4-oxobutanoic acid
CID 2729589
4-[4-(4-Chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid
CID 177347
4-[4-(Tert-butyl)phenyl]-2-[(4-methylphenyl)sulfanyl]-4-oxobutanoic acid
CID 4253856
(R)-4-(4'-Chloro-[1,1'-biphenyl]-4-YL)-4-oxo-2-((phenylthio)methyl)butanoic acid
CID 12001323
2-((4-Chlorophenyl)sulfanyl)-4-(4-cyclohexylphenyl)-4-oxobutanoic acid
CID 3969372
4-(4-chlorophenyl)-4-oxo-2-[(1S)-1-phenylethyl]sulfanylbutanoic acid
CID 70687822
4-(4-Chlorophenyl)-2-(cyclohexylsulfanyl)-4-oxobutanoic acid
CID 3903582
Benzenebutanoic acid, gamma-((4-chlorophenyl)thio)-2,4,6-trimethyl-
CID 216039
3-[2-(4-Chlorophenyl)sulfanylcarbonyl-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid
CID 2804100
2-[(4-Chlorobenzyl)sulfanyl]-4-(4-chlorophenyl)-4-oxobutanoic acid
CID 4673790

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-(4-chlorophenyl)sulfanyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-tert-butylphenyl)-2-(4-chlorophenyl)sulfanyl-4-oxobutanoic acid (CID 4251978) is 4-(4-tert-butylphenyl)-2-(4-chlorophenyl)sulfanyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-(4-chlorophenyl)sulfanyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-(4-chlorophenyl)sulfanyl-4-oxobutanoic acid is CC(C)(C)c1ccc(C(=O)CC(Sc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-(4-chlorophenyl)sulfanyl-4-oxobutanoic acid?
The InChIKey is LWFKAUBYCJNQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO3S/c1-20(2,3)14-6-4-13(5-7-14)17(22)12-18(19(23)24)25-16-10-8-15(21)9-11-16/h4-11,18H,12H2,1-3H3,(H,23,24).
What are the key properties of 4-(4-tert-butylphenyl)-2-(4-chlorophenyl)sulfanyl-4-oxobutanoic acid?
4-(4-tert-butylphenyl)-2-(4-chlorophenyl)sulfanyl-4-oxobutanoic acid has a molecular weight of 376.91 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-(4-chlorophenyl)sulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 4251978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).