4-[(4-tert-butyl-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol;2-methylpropane

C24H36OS2 — CID 145389274

IUPAC4-[(4-tert-butyl-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol;2-methylpropane
SMILESCC(C)C.Cc1cc(SSc2cc(C)c(C(C)(C)C)c(C)c2)cc(C)c1O
InChIInChI=1S/C20H26OS2.C4H10/c1-12-8-16(9-13(2)18(12)20(5,6)7)22-23-17-10-14(3)19(21)15(4)11-17;1-4(2)3/h8-11,21H,1-7H3;4H,1-3H3
InChIKeyGIZCGGTWGXJSMU-UHFFFAOYSA-N
MW404.69 g/mol
LogP8.39
Rot. Bonds3

About 4-[(4-tert-butyl-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol;2-methylpropane

4-[(4-tert-butyl-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol;2-methylpropane (PubChem CID 145389274) has the molecular formula C24H36OS2 and a molecular weight of 404.69 g/mol. Its IUPAC name is 4-[(4-tert-butyl-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol;2-methylpropane.

Molecular Properties

Compound Name4-[(4-tert-butyl-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol;2-methylpropane
PubChem CID145389274
Molecular FormulaC24H36OS2
Molecular Weight404.69 g/mol
Exact Mass404.22
IUPAC Name4-[(4-tert-butyl-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol;2-methylpropane
SMILESCC(C)C.Cc1cc(SSc2cc(C)c(C(C)(C)C)c(C)c2)cc(C)c1O
InChIInChI=1S/C20H26OS2.C4H10/c1-12-8-16(9-13(2)18(12)20(5,6)7)22-23-17-10-14(3)19(21)15(4)11-17;1-4(2)3/h8-11,21H,1-7H3;4H,1-3H3
InChIKeyGIZCGGTWGXJSMU-UHFFFAOYSA-N
XLogP8.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.69
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butyl-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol;2-methylpropane?
The IUPAC name of 4-[(4-tert-butyl-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol;2-methylpropane (CID 145389274) is 4-[(4-tert-butyl-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol;2-methylpropane.
What is the SMILES notation for 4-[(4-tert-butyl-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol;2-methylpropane?
The canonical SMILES for 4-[(4-tert-butyl-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol;2-methylpropane is CC(C)C.Cc1cc(SSc2cc(C)c(C(C)(C)C)c(C)c2)cc(C)c1O.
What is the InChIKey of 4-[(4-tert-butyl-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol;2-methylpropane?
The InChIKey is GIZCGGTWGXJSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26OS2.C4H10/c1-12-8-16(9-13(2)18(12)20(5,6)7)22-23-17-10-14(3)19(21)15(4)11-17;1-4(2)3/h8-11,21H,1-7H3;4H,1-3H3.
What are the key properties of 4-[(4-tert-butyl-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol;2-methylpropane?
4-[(4-tert-butyl-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol;2-methylpropane has a molecular weight of 404.69 g/mol, XLogP of 8.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butyl-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol;2-methylpropane is sourced from PubChem (CID 145389274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).