2-(3,5-dimethylphenyl)-4-[3-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanyloxysulfanylphenol

C28H26O3S2 — CID 174505823

IUPAC2-(3,5-dimethylphenyl)-4-[3-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanyloxysulfanylphenol
SMILESCc1cc(C)cc(-c2cc(SOSc3ccc(O)c(-c4cc(C)cc(C)c4)c3)ccc2O)c1
InChIInChI=1S/C28H26O3S2/c1-17-9-18(2)12-21(11-17)25-15-23(5-7-27(25)29)32-31-33-24-6-8-28(30)26(16-24)22-13-19(3)10-20(4)14-22/h5-16,29-30H,1-4H3
InChIKeyIUWUSJXOJCNBGL-UHFFFAOYSA-N
MW474.65 g/mol
LogP8.40
Rot. Bonds6

About 2-(3,5-dimethylphenyl)-4-[3-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanyloxysulfanylphenol

2-(3,5-dimethylphenyl)-4-[3-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanyloxysulfanylphenol (PubChem CID 174505823) has the molecular formula C28H26O3S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-4-[3-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanyloxysulfanylphenol.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-4-[3-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanyloxysulfanylphenol
PubChem CID174505823
Molecular FormulaC28H26O3S2
Molecular Weight474.65 g/mol
Exact Mass474.13
IUPAC Name2-(3,5-dimethylphenyl)-4-[3-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanyloxysulfanylphenol
SMILESCc1cc(C)cc(-c2cc(SOSc3ccc(O)c(-c4cc(C)cc(C)c4)c3)ccc2O)c1
InChIInChI=1S/C28H26O3S2/c1-17-9-18(2)12-21(11-17)25-15-23(5-7-27(25)29)32-31-33-24-6-8-28(30)26(16-24)22-13-19(3)10-20(4)14-22/h5-16,29-30H,1-4H3
InChIKeyIUWUSJXOJCNBGL-UHFFFAOYSA-N
XLogP8.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-4-[3-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanyloxysulfanylphenol?
The IUPAC name of 2-(3,5-dimethylphenyl)-4-[3-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanyloxysulfanylphenol (CID 174505823) is 2-(3,5-dimethylphenyl)-4-[3-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanyloxysulfanylphenol.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-4-[3-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanyloxysulfanylphenol?
The canonical SMILES for 2-(3,5-dimethylphenyl)-4-[3-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanyloxysulfanylphenol is Cc1cc(C)cc(-c2cc(SOSc3ccc(O)c(-c4cc(C)cc(C)c4)c3)ccc2O)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-4-[3-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanyloxysulfanylphenol?
The InChIKey is IUWUSJXOJCNBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O3S2/c1-17-9-18(2)12-21(11-17)25-15-23(5-7-27(25)29)32-31-33-24-6-8-28(30)26(16-24)22-13-19(3)10-20(4)14-22/h5-16,29-30H,1-4H3.
What are the key properties of 2-(3,5-dimethylphenyl)-4-[3-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanyloxysulfanylphenol?
2-(3,5-dimethylphenyl)-4-[3-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanyloxysulfanylphenol has a molecular weight of 474.65 g/mol, XLogP of 8.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-4-[3-(3,5-dimethylphenyl)-4-hydroxyphenyl]sulfanyloxysulfanylphenol is sourced from PubChem (CID 174505823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).