2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)-dihydroxy-oxo-λ6-sulfanyl]-6-methylphenol

C22H32O5S — CID 88811570

IUPAC2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)-dihydroxy-oxo-λ6-sulfanyl]-6-methylphenol
SMILESCc1cc(S(=O)(O)(O)c2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H32O5S/c1-13-9-15(11-17(19(13)23)21(3,4)5)28(25,26,27)16-10-14(2)20(24)18(12-16)22(6,7)8/h9-12,23-24H,1-8H3,(H2,25,26,27)
InChIKeyJLLLCJATVUVKAJ-UHFFFAOYSA-N
MW408.56 g/mol
LogP5.49
Rot. Bonds2

About 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)-dihydroxy-oxo-λ6-sulfanyl]-6-methylphenol

2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)-dihydroxy-oxo-λ6-sulfanyl]-6-methylphenol (PubChem CID 88811570) has the molecular formula C22H32O5S and a molecular weight of 408.56 g/mol. Its IUPAC name is 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)-dihydroxy-oxo-λ6-sulfanyl]-6-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)-dihydroxy-oxo-λ6-sulfanyl]-6-methylphenol
PubChem CID88811570
Molecular FormulaC22H32O5S
Molecular Weight408.56 g/mol
Exact Mass408.20
IUPAC Name2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)-dihydroxy-oxo-λ6-sulfanyl]-6-methylphenol
SMILESCc1cc(S(=O)(O)(O)c2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H32O5S/c1-13-9-15(11-17(19(13)23)21(3,4)5)28(25,26,27)16-10-14(2)20(24)18(12-16)22(6,7)8/h9-12,23-24H,1-8H3,(H2,25,26,27)
InChIKeyJLLLCJATVUVKAJ-UHFFFAOYSA-N
XLogP5.49
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)-dihydroxy-oxo-λ6-sulfanyl]-6-methylphenol with MolForge

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Related Compounds

2-tert-butyl-4,6-dimethylphenol
CID 87814182
2-tert-butyl-4-[(E)-2-(3-tert-butyl-4-hydroxy-5-methylphenyl)ethenyl]-6-methylphenol
CID 22321426
2-tert-butyl-6-methyl-4-[1,2,2-tris(3-tert-butyl-4-hydroxy-5-methylphenyl)ethyl]phenol
CID 22725885
3-tert-butyl-4-hydroxy-5-methylbenzamide
CID 139649291
2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-oxoacetic acid
CID 117344844
2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)acetic acid
CID 21455364
2-tert-butyl-6-methyl-4-(2-methylbutan-2-yl)phenol
CID 20689836
4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol
CID 139646403
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136968336
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)-dihydroxy-oxo-λ6-sulfanyl]-6-methylphenol?
The IUPAC name of 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)-dihydroxy-oxo-λ6-sulfanyl]-6-methylphenol (CID 88811570) is 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)-dihydroxy-oxo-λ6-sulfanyl]-6-methylphenol.
What is the SMILES notation for 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)-dihydroxy-oxo-λ6-sulfanyl]-6-methylphenol?
The canonical SMILES for 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)-dihydroxy-oxo-λ6-sulfanyl]-6-methylphenol is Cc1cc(S(=O)(O)(O)c2cc(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)-dihydroxy-oxo-λ6-sulfanyl]-6-methylphenol?
The InChIKey is JLLLCJATVUVKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5S/c1-13-9-15(11-17(19(13)23)21(3,4)5)28(25,26,27)16-10-14(2)20(24)18(12-16)22(6,7)8/h9-12,23-24H,1-8H3,(H2,25,26,27).
What are the key properties of 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)-dihydroxy-oxo-λ6-sulfanyl]-6-methylphenol?
2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)-dihydroxy-oxo-λ6-sulfanyl]-6-methylphenol has a molecular weight of 408.56 g/mol, XLogP of 5.49, 2 rotatable bonds, 4 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)-dihydroxy-oxo-λ6-sulfanyl]-6-methylphenol is sourced from PubChem (CID 88811570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).