2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2-tert-butyl-4-methylphenol

C33H46O3S — CID 158733485

IUPAC2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2-tert-butyl-4-methylphenol
SMILESCc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C.Cc1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H30O2S.C11H16O/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2;1-8-5-6-10(12)9(7-8)11(2,3)4/h9-12,23-24H,1-8H3;5-7,12H,1-4H3
InChIKeyILJQOWWHLHUNPR-UHFFFAOYSA-N
MW522.80 g/mol
LogP9.46
Rot. Bonds2

About 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2-tert-butyl-4-methylphenol

2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2-tert-butyl-4-methylphenol (PubChem CID 158733485) has the molecular formula C33H46O3S and a molecular weight of 522.80 g/mol. Its IUPAC name is 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2-tert-butyl-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2-tert-butyl-4-methylphenol
PubChem CID158733485
Molecular FormulaC33H46O3S
Molecular Weight522.80 g/mol
Exact Mass522.32
IUPAC Name2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2-tert-butyl-4-methylphenol
SMILESCc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C.Cc1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H30O2S.C11H16O/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2;1-8-5-6-10(12)9(7-8)11(2,3)4/h9-12,23-24H,1-8H3;5-7,12H,1-4H3
InChIKeyILJQOWWHLHUNPR-UHFFFAOYSA-N
XLogP9.46
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.80
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2-tert-butyl-4-methylphenol?
The IUPAC name of 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2-tert-butyl-4-methylphenol (CID 158733485) is 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2-tert-butyl-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2-tert-butyl-4-methylphenol?
The canonical SMILES for 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2-tert-butyl-4-methylphenol is Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C.Cc1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2-tert-butyl-4-methylphenol?
The InChIKey is ILJQOWWHLHUNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S.C11H16O/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2;1-8-5-6-10(12)9(7-8)11(2,3)4/h9-12,23-24H,1-8H3;5-7,12H,1-4H3.
What are the key properties of 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2-tert-butyl-4-methylphenol?
2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2-tert-butyl-4-methylphenol has a molecular weight of 522.80 g/mol, XLogP of 9.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2-tert-butyl-4-methylphenol is sourced from PubChem (CID 158733485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).