6-tert-butyl-3-[[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]dithiol-3-yl]methyl]-2,4-dimethylphenol

C29H40O2S2 — CID 19796042

About 6-tert-butyl-3-[[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]dithiol-3-yl]methyl]-2,4-dimethylphenol

6-tert-butyl-3-[[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]dithiol-3-yl]methyl]-2,4-dimethylphenol (PubChem CID 19796042) has the molecular formula C29H40O2S2 and a molecular weight of 484.77 g/mol. Its IUPAC name is 6-tert-butyl-3-[[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]dithiol-3-yl]methyl]-2,4-dimethylphenol.

Molecular Properties

• Compound Name: 6-tert-butyl-3-[[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]dithiol-3-yl]methyl]-2,4-dimethylphenol
• PubChem CID: 19796042
• Molecular Formula: C29H40O2S2
• Molecular Weight: 484.77 g/mol
• Exact Mass: 484.25
• IUPAC Name: 6-tert-butyl-3-[[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]dithiol-3-yl]methyl]-2,4-dimethylphenol
• SMILES: Cc1cc(C(C)(C)C)c(O)c(C)c1CC1(Cc2c(C)cc(C(C)(C)C)c(O)c2C)C=CSS1
• InChI: InChI=1S/C29H40O2S2/c1-17-13-23(27(5,6)7)25(30)19(3)21(17)15-29(11-12-32-33-29)16-22-18(2)14-24(28(8,9)10)26(31)20(22)4/h11-14,30-31H,15-16H2,1-10H3
• InChIKey: FGMVLLNDCWJRMN-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.77
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]dithiol-3-yl]methyl]-2,4-dimethylphenol?

The IUPAC name of 6-tert-butyl-3-[[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]dithiol-3-yl]methyl]-2,4-dimethylphenol (CID 19796042) is 6-tert-butyl-3-[[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]dithiol-3-yl]methyl]-2,4-dimethylphenol.

What is the SMILES notation for 6-tert-butyl-3-[[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]dithiol-3-yl]methyl]-2,4-dimethylphenol?

The canonical SMILES for 6-tert-butyl-3-[[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]dithiol-3-yl]methyl]-2,4-dimethylphenol is Cc1cc(C(C)(C)C)c(O)c(C)c1CC1(Cc2c(C)cc(C(C)(C)C)c(O)c2C)C=CSS1.

What is the InChIKey of 6-tert-butyl-3-[[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]dithiol-3-yl]methyl]-2,4-dimethylphenol?

The InChIKey is FGMVLLNDCWJRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O2S2/c1-17-13-23(27(5,6)7)25(30)19(3)21(17)15-29(11-12-32-33-29)16-22-18(2)14-24(28(8,9)10)26(31)20(22)4/h11-14,30-31H,15-16H2,1-10H3.

What are the key properties of 6-tert-butyl-3-[[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]dithiol-3-yl]methyl]-2,4-dimethylphenol?

6-tert-butyl-3-[[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]dithiol-3-yl]methyl]-2,4-dimethylphenol has a molecular weight of 484.77 g/mol, XLogP of 8.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-3-[[3-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]dithiol-3-yl]methyl]-2,4-dimethylphenol is sourced from PubChem (CID 19796042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).