2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol

C22H30O2S — CID 7306

IUPAC2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol
SMILESCc1cc(Sc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H30O2S/c1-13-9-15(11-17(19(13)23)21(3,4)5)25-16-10-14(2)20(24)18(12-16)22(6,7)8/h9-12,23-24H,1-8H3
InChIKeyYFHKLSPMRRWLKI-UHFFFAOYSA-N
MW358.55 g/mol
LogP6.46
Rot. Bonds2

About 2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol

2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol (PubChem CID 7306) has the molecular formula C22H30O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol
PubChem CID7306
Molecular FormulaC22H30O2S
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Name2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol
SMILESCc1cc(Sc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H30O2S/c1-13-9-15(11-17(19(13)23)21(3,4)5)25-16-10-14(2)20(24)18(12-16)22(6,7)8/h9-12,23-24H,1-8H3
InChIKeyYFHKLSPMRRWLKI-UHFFFAOYSA-N
XLogP6.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 56.46
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-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol?
The IUPAC name of 2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol (CID 7306) is 2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol.
What is the SMILES notation for 2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol?
The canonical SMILES for 2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol is Cc1cc(Sc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol?
The InChIKey is YFHKLSPMRRWLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S/c1-13-9-15(11-17(19(13)23)21(3,4)5)25-16-10-14(2)20(24)18(12-16)22(6,7)8/h9-12,23-24H,1-8H3.
What are the key properties of 2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol?
2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol has a molecular weight of 358.55 g/mol, XLogP of 6.46, 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-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol is sourced from PubChem (CID 7306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).