4-[3-ethyl-4-hydroxy-5-(1-thiophen-3-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-thiophen-3-ylethyl)phenol

C28H30O2S3 — CID 118264468

IUPAC4-[3-ethyl-4-hydroxy-5-(1-thiophen-3-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-thiophen-3-ylethyl)phenol
SMILESCCc1cc(Sc2cc(C)c(O)c(C(C)c3ccsc3)c2)cc(C(CC)c2ccsc2)c1O
InChIInChI=1S/C28H30O2S3/c1-5-19-12-23(14-26(28(19)30)24(6-2)21-8-10-32-16-21)33-22-11-17(3)27(29)25(13-22)18(4)20-7-9-31-15-20/h7-16,18,24,29-30H,5-6H2,1-4H3
InChIKeyMYELEPZEEBRIDQ-UHFFFAOYSA-N
MW494.75 g/mol
LogP8.94
Rot. Bonds8

About 4-[3-ethyl-4-hydroxy-5-(1-thiophen-3-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-thiophen-3-ylethyl)phenol

4-[3-ethyl-4-hydroxy-5-(1-thiophen-3-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-thiophen-3-ylethyl)phenol (PubChem CID 118264468) has the molecular formula C28H30O2S3 and a molecular weight of 494.75 g/mol. Its IUPAC name is 4-[3-ethyl-4-hydroxy-5-(1-thiophen-3-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-thiophen-3-ylethyl)phenol.

Molecular Properties

Compound Name4-[3-ethyl-4-hydroxy-5-(1-thiophen-3-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-thiophen-3-ylethyl)phenol
PubChem CID118264468
Molecular FormulaC28H30O2S3
Molecular Weight494.75 g/mol
Exact Mass494.14
IUPAC Name4-[3-ethyl-4-hydroxy-5-(1-thiophen-3-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-thiophen-3-ylethyl)phenol
SMILESCCc1cc(Sc2cc(C)c(O)c(C(C)c3ccsc3)c2)cc(C(CC)c2ccsc2)c1O
InChIInChI=1S/C28H30O2S3/c1-5-19-12-23(14-26(28(19)30)24(6-2)21-8-10-32-16-21)33-22-11-17(3)27(29)25(13-22)18(4)20-7-9-31-15-20/h7-16,18,24,29-30H,5-6H2,1-4H3
InChIKeyMYELEPZEEBRIDQ-UHFFFAOYSA-N
XLogP8.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-4-hydroxy-5-(1-thiophen-3-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-thiophen-3-ylethyl)phenol?
The IUPAC name of 4-[3-ethyl-4-hydroxy-5-(1-thiophen-3-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-thiophen-3-ylethyl)phenol (CID 118264468) is 4-[3-ethyl-4-hydroxy-5-(1-thiophen-3-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-thiophen-3-ylethyl)phenol.
What is the SMILES notation for 4-[3-ethyl-4-hydroxy-5-(1-thiophen-3-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-thiophen-3-ylethyl)phenol?
The canonical SMILES for 4-[3-ethyl-4-hydroxy-5-(1-thiophen-3-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-thiophen-3-ylethyl)phenol is CCc1cc(Sc2cc(C)c(O)c(C(C)c3ccsc3)c2)cc(C(CC)c2ccsc2)c1O.
What is the InChIKey of 4-[3-ethyl-4-hydroxy-5-(1-thiophen-3-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-thiophen-3-ylethyl)phenol?
The InChIKey is MYELEPZEEBRIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O2S3/c1-5-19-12-23(14-26(28(19)30)24(6-2)21-8-10-32-16-21)33-22-11-17(3)27(29)25(13-22)18(4)20-7-9-31-15-20/h7-16,18,24,29-30H,5-6H2,1-4H3.
What are the key properties of 4-[3-ethyl-4-hydroxy-5-(1-thiophen-3-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-thiophen-3-ylethyl)phenol?
4-[3-ethyl-4-hydroxy-5-(1-thiophen-3-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-thiophen-3-ylethyl)phenol has a molecular weight of 494.75 g/mol, XLogP of 8.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-4-hydroxy-5-(1-thiophen-3-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-thiophen-3-ylethyl)phenol is sourced from PubChem (CID 118264468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).