2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol

C30H46O2S2 — CID 11192865

IUPAC2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol
SMILESCC(C)(C)c1cc(SCCSc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H46O2S2/c1-27(2,3)19-15-21(29(7,8)9)25(31)23(17-19)33-13-14-34-24-18-20(28(4,5)6)16-22(26(24)32)30(10,11)12/h15-18,31-32H,13-14H2,1-12H3
InChIKeyNWVOYNPNPVINBI-UHFFFAOYSA-N
MW502.83 g/mol
LogP9.17
Rot. Bonds5

About 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol

2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol (PubChem CID 11192865) has the molecular formula C30H46O2S2 and a molecular weight of 502.83 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol
PubChem CID11192865
Molecular FormulaC30H46O2S2
Molecular Weight502.83 g/mol
Exact Mass502.29
IUPAC Name2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol
SMILESCC(C)(C)c1cc(SCCSc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H46O2S2/c1-27(2,3)19-15-21(29(7,8)9)25(31)23(17-19)33-13-14-34-24-18-20(28(4,5)6)16-22(26(24)32)30(10,11)12/h15-18,31-32H,13-14H2,1-12H3
InChIKeyNWVOYNPNPVINBI-UHFFFAOYSA-N
XLogP9.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.83
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol (CID 11192865) is 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol is CC(C)(C)c1cc(SCCSc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol?
The InChIKey is NWVOYNPNPVINBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O2S2/c1-27(2,3)19-15-21(29(7,8)9)25(31)23(17-19)33-13-14-34-24-18-20(28(4,5)6)16-22(26(24)32)30(10,11)12/h15-18,31-32H,13-14H2,1-12H3.
What are the key properties of 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol?
2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol has a molecular weight of 502.83 g/mol, XLogP of 9.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol is sourced from PubChem (CID 11192865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).