2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenyl)sulfanylphenol

C20H26O2S — CID 630255

IUPAC2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenyl)sulfanylphenol
SMILESCC(C)(C)c1cc(Sc2ccc(O)c(C(C)(C)C)c2)ccc1O
InChIInChI=1S/C20H26O2S/c1-19(2,3)15-11-13(7-9-17(15)21)23-14-8-10-18(22)16(12-14)20(4,5)6/h7-12,21-22H,1-6H3
InChIKeyXHALKWMTKWHQLO-UHFFFAOYSA-N
MW330.49 g/mol
LogP5.84
Rot. Bonds2

About 2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenyl)sulfanylphenol

2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenyl)sulfanylphenol (PubChem CID 630255) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenyl)sulfanylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenyl)sulfanylphenol
PubChem CID630255
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenyl)sulfanylphenol
SMILESCC(C)(C)c1cc(Sc2ccc(O)c(C(C)(C)C)c2)ccc1O
InChIInChI=1S/C20H26O2S/c1-19(2,3)15-11-13(7-9-17(15)21)23-14-8-10-18(22)16(12-14)20(4,5)6/h7-12,21-22H,1-6H3
InChIKeyXHALKWMTKWHQLO-UHFFFAOYSA-N
XLogP5.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.49
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenyl)sulfanylphenol?
The IUPAC name of 2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenyl)sulfanylphenol (CID 630255) is 2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenyl)sulfanylphenol.
What is the SMILES notation for 2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenyl)sulfanylphenol?
The canonical SMILES for 2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenyl)sulfanylphenol is CC(C)(C)c1cc(Sc2ccc(O)c(C(C)(C)C)c2)ccc1O.
What is the InChIKey of 2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenyl)sulfanylphenol?
The InChIKey is XHALKWMTKWHQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2S/c1-19(2,3)15-11-13(7-9-17(15)21)23-14-8-10-18(22)16(12-14)20(4,5)6/h7-12,21-22H,1-6H3.
What are the key properties of 2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenyl)sulfanylphenol?
2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenyl)sulfanylphenol has a molecular weight of 330.49 g/mol, XLogP of 5.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenyl)sulfanylphenol is sourced from PubChem (CID 630255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).