[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] acetate

C24H32O3S — CID 91743828

IUPAC[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)c(Sc2cc(C(C)(C)C)c(O)cc2C)cc1C(C)(C)C
InChIInChI=1S/C24H32O3S/c1-14-10-19(26)17(23(4,5)6)12-21(14)28-22-13-18(24(7,8)9)20(11-15(22)2)27-16(3)25/h10-13,26H,1-9H3
InChIKeyVVGNVPITFBYSKI-UHFFFAOYSA-N
MW400.58 g/mol
LogP6.68
Rot. Bonds3

About [2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] acetate

[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] acetate (PubChem CID 91743828) has the molecular formula C24H32O3S and a molecular weight of 400.58 g/mol. Its IUPAC name is [2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] acetate.

Molecular Properties

Compound Name[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] acetate
PubChem CID91743828
Molecular FormulaC24H32O3S
Molecular Weight400.58 g/mol
Exact Mass400.21
IUPAC Name[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)c(Sc2cc(C(C)(C)C)c(O)cc2C)cc1C(C)(C)C
InChIInChI=1S/C24H32O3S/c1-14-10-19(26)17(23(4,5)6)12-21(14)28-22-13-18(24(7,8)9)20(11-15(22)2)27-16(3)25/h10-13,26H,1-9H3
InChIKeyVVGNVPITFBYSKI-UHFFFAOYSA-N
XLogP6.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] acetate?
The IUPAC name of [2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] acetate (CID 91743828) is [2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] acetate.
What is the SMILES notation for [2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] acetate?
The canonical SMILES for [2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] acetate is CC(=O)Oc1cc(C)c(Sc2cc(C(C)(C)C)c(O)cc2C)cc1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] acetate?
The InChIKey is VVGNVPITFBYSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3S/c1-14-10-19(26)17(23(4,5)6)12-21(14)28-22-13-18(24(7,8)9)20(11-15(22)2)27-16(3)25/h10-13,26H,1-9H3.
What are the key properties of [2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] acetate?
[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] acetate has a molecular weight of 400.58 g/mol, XLogP of 6.68, 3 rotatable bonds, 1 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)sulfanyl-5-methylphenyl] acetate is sourced from PubChem (CID 91743828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).