2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide

C27H39NO2S — CID 5017036

IUPAC2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C27H39NO2S/c1-8-19-11-13-21(14-12-19)28-24(29)18-31-15-9-10-20-16-22(26(2,3)4)25(30)23(17-20)27(5,6)7/h11-14,16-17,30H,8-10,15,18H2,1-7H3,(H,28,29)
InChIKeyDGAAWLYXSDXDQI-UHFFFAOYSA-N
MW441.68 g/mol
LogP6.85
Rot. Bonds8

About 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide

2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide (PubChem CID 5017036) has the molecular formula C27H39NO2S and a molecular weight of 441.68 g/mol. Its IUPAC name is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide
PubChem CID5017036
Molecular FormulaC27H39NO2S
Molecular Weight441.68 g/mol
Exact Mass441.27
IUPAC Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C27H39NO2S/c1-8-19-11-13-21(14-12-19)28-24(29)18-31-15-9-10-20-16-22(26(2,3)4)25(30)23(17-20)27(5,6)7/h11-14,16-17,30H,8-10,15,18H2,1-7H3,(H,28,29)
InChIKeyDGAAWLYXSDXDQI-UHFFFAOYSA-N
XLogP6.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.68
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide (CID 5017036) is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CSCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide?
The InChIKey is DGAAWLYXSDXDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO2S/c1-8-19-11-13-21(14-12-19)28-24(29)18-31-15-9-10-20-16-22(26(2,3)4)25(30)23(17-20)27(5,6)7/h11-14,16-17,30H,8-10,15,18H2,1-7H3,(H,28,29).
What are the key properties of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide?
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide has a molecular weight of 441.68 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 5017036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).