6-(4-aminophenyl)-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)oxane-2,4-dione

C30H33NO3S — CID 54565115

IUPAC6-(4-aminophenyl)-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)oxane-2,4-dione
SMILESCc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccccc3)(c3ccc(N)cc3)OC2=O)c1
InChIInChI=1S/C30H33NO3S/c1-20-10-15-24(29(2,3)4)26(18-20)35-27-25(32)19-30(34-28(27)33,22-11-13-23(31)14-12-22)17-16-21-8-6-5-7-9-21/h5-15,18,27H,16-17,19,31H2,1-4H3
InChIKeyZTGQYNBWHPJPAF-UHFFFAOYSA-N
MW487.67 g/mol
LogP6.38
Rot. Bonds6

About 6-(4-aminophenyl)-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)oxane-2,4-dione

6-(4-aminophenyl)-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)oxane-2,4-dione (PubChem CID 54565115) has the molecular formula C30H33NO3S and a molecular weight of 487.67 g/mol. Its IUPAC name is 6-(4-aminophenyl)-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)oxane-2,4-dione.

Molecular Properties

Compound Name6-(4-aminophenyl)-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)oxane-2,4-dione
PubChem CID54565115
Molecular FormulaC30H33NO3S
Molecular Weight487.67 g/mol
Exact Mass487.22
IUPAC Name6-(4-aminophenyl)-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)oxane-2,4-dione
SMILESCc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccccc3)(c3ccc(N)cc3)OC2=O)c1
InChIInChI=1S/C30H33NO3S/c1-20-10-15-24(29(2,3)4)26(18-20)35-27-25(32)19-30(34-28(27)33,22-11-13-23(31)14-12-22)17-16-21-8-6-5-7-9-21/h5-15,18,27H,16-17,19,31H2,1-4H3
InChIKeyZTGQYNBWHPJPAF-UHFFFAOYSA-N
XLogP6.38
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenyl)-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)oxane-2,4-dione?
The IUPAC name of 6-(4-aminophenyl)-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)oxane-2,4-dione (CID 54565115) is 6-(4-aminophenyl)-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)oxane-2,4-dione.
What is the SMILES notation for 6-(4-aminophenyl)-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)oxane-2,4-dione?
The canonical SMILES for 6-(4-aminophenyl)-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)oxane-2,4-dione is Cc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccccc3)(c3ccc(N)cc3)OC2=O)c1.
What is the InChIKey of 6-(4-aminophenyl)-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)oxane-2,4-dione?
The InChIKey is ZTGQYNBWHPJPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO3S/c1-20-10-15-24(29(2,3)4)26(18-20)35-27-25(32)19-30(34-28(27)33,22-11-13-23(31)14-12-22)17-16-21-8-6-5-7-9-21/h5-15,18,27H,16-17,19,31H2,1-4H3.
What are the key properties of 6-(4-aminophenyl)-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)oxane-2,4-dione?
6-(4-aminophenyl)-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)oxane-2,4-dione has a molecular weight of 487.67 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenyl)-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)oxane-2,4-dione is sourced from PubChem (CID 54565115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).