2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol

C22H30O2S2 — CID 15919604

IUPAC2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol
SMILESCc1cc(O)c(C(C)(C)C)cc1SSc1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C22H30O2S2/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-26-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3
InChIKeyPDZFTCZFUMIMKC-UHFFFAOYSA-N
MW390.61 g/mol
LogP7.11
Rot. Bonds3

About 2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol

2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol (PubChem CID 15919604) has the molecular formula C22H30O2S2 and a molecular weight of 390.61 g/mol. Its IUPAC name is 2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol
PubChem CID15919604
Molecular FormulaC22H30O2S2
Molecular Weight390.61 g/mol
Exact Mass390.17
IUPAC Name2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol
SMILESCc1cc(O)c(C(C)(C)C)cc1SSc1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C22H30O2S2/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-26-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3
InChIKeyPDZFTCZFUMIMKC-UHFFFAOYSA-N
XLogP7.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-2,5-dimethylphenol
CID 59518347
2,4-ditert-butyl-5-methylphenol
CID 10346
2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2-tert-butyl-4-methylphenol
CID 158733485
2,4-ditert-butyl-5-methylphenol;titanium
CID 174406764
1-tert-butyl-4-[(4-tert-butyl-2,5-dimethylphenyl)disulfanyl]-2,5-dimethylbenzene
CID 86094002
2-tert-butyl-5-methyl-4-[2,3,3-tris(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]phenol
CID 160646007
2-tert-butyl-5-methyl-4-propan-2-ylphenol
CID 14266735
2-tert-butyl-5-methyl-4-(3-methylbutan-2-yl)phenol
CID 58510517
benzene-1,3-diol;benzoic acid;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol
CID 88513228
2-tert-butyl-4-(2-hydroxypropyl)-5-methylphenol
CID 117318695
2-tert-butyl-5-methylsulfanylbenzene-1,4-diol
CID 71342649
2-tert-butyl-5-(2-hydroxypropan-2-yl)-4-methylphenol
CID 117318718

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol?
The IUPAC name of 2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol (CID 15919604) is 2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol.
What is the SMILES notation for 2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol?
The canonical SMILES for 2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol is Cc1cc(O)c(C(C)(C)C)cc1SSc1cc(C(C)(C)C)c(O)cc1C.
What is the InChIKey of 2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol?
The InChIKey is PDZFTCZFUMIMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S2/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-26-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3.
What are the key properties of 2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol?
2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol has a molecular weight of 390.61 g/mol, XLogP of 7.11, 3 rotatable bonds, 2 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)disulfanyl]-5-methylphenol is sourced from PubChem (CID 15919604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).