4-(4-tert-butylphenyl)-2-cyclohexylsulfanyl-4-oxobutanoic acid

C20H28O3S — CID 4991732

IUPAC4-(4-tert-butylphenyl)-2-cyclohexylsulfanyl-4-oxobutanoic acid
SMILESCC(C)(C)c1ccc(C(=O)CC(SC2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C20H28O3S/c1-20(2,3)15-11-9-14(10-12-15)17(21)13-18(19(22)23)24-16-7-5-4-6-8-16/h9-12,16,18H,4-8,13H2,1-3H3,(H,22,23)
InChIKeyDXGHXWCHZWUEJA-UHFFFAOYSA-N
MW348.51 g/mol
LogP5.08
Rot. Bonds6

About 4-(4-tert-butylphenyl)-2-cyclohexylsulfanyl-4-oxobutanoic acid

4-(4-tert-butylphenyl)-2-cyclohexylsulfanyl-4-oxobutanoic acid (PubChem CID 4991732) has the molecular formula C20H28O3S and a molecular weight of 348.51 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-cyclohexylsulfanyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-cyclohexylsulfanyl-4-oxobutanoic acid
PubChem CID4991732
Molecular FormulaC20H28O3S
Molecular Weight348.51 g/mol
Exact Mass348.18
IUPAC Name4-(4-tert-butylphenyl)-2-cyclohexylsulfanyl-4-oxobutanoic acid
SMILESCC(C)(C)c1ccc(C(=O)CC(SC2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C20H28O3S/c1-20(2,3)15-11-9-14(10-12-15)17(21)13-18(19(22)23)24-16-7-5-4-6-8-16/h9-12,16,18H,4-8,13H2,1-3H3,(H,22,23)
InChIKeyDXGHXWCHZWUEJA-UHFFFAOYSA-N
XLogP5.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.51
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-cyclohexylsulfanyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-tert-butylphenyl)-2-cyclohexylsulfanyl-4-oxobutanoic acid (CID 4991732) is 4-(4-tert-butylphenyl)-2-cyclohexylsulfanyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-cyclohexylsulfanyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-cyclohexylsulfanyl-4-oxobutanoic acid is CC(C)(C)c1ccc(C(=O)CC(SC2CCCCC2)C(=O)O)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-cyclohexylsulfanyl-4-oxobutanoic acid?
The InChIKey is DXGHXWCHZWUEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3S/c1-20(2,3)15-11-9-14(10-12-15)17(21)13-18(19(22)23)24-16-7-5-4-6-8-16/h9-12,16,18H,4-8,13H2,1-3H3,(H,22,23).
What are the key properties of 4-(4-tert-butylphenyl)-2-cyclohexylsulfanyl-4-oxobutanoic acid?
4-(4-tert-butylphenyl)-2-cyclohexylsulfanyl-4-oxobutanoic acid has a molecular weight of 348.51 g/mol, XLogP of 5.08, 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-cyclohexylsulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 4991732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).