[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate

C25H32O3S — CID 88524373

IUPAC[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(Sc2cc(C)cc(C(C)(C)C)c2O)cc(C)cc1C(C)(C)C
InChIInChI=1S/C25H32O3S/c1-10-21(26)28-23-18(25(7,8)9)12-16(3)14-20(23)29-19-13-15(2)11-17(22(19)27)24(4,5)6/h10-14,27H,1H2,2-9H3
InChIKeyJFTWEKXNGZAQTL-UHFFFAOYSA-N
MW412.60 g/mol
LogP6.85
Rot. Bonds4

About [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate

[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate (PubChem CID 88524373) has the molecular formula C25H32O3S and a molecular weight of 412.60 g/mol. Its IUPAC name is [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate
PubChem CID88524373
Molecular FormulaC25H32O3S
Molecular Weight412.60 g/mol
Exact Mass412.21
IUPAC Name[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(Sc2cc(C)cc(C(C)(C)C)c2O)cc(C)cc1C(C)(C)C
InChIInChI=1S/C25H32O3S/c1-10-21(26)28-23-18(25(7,8)9)12-16(3)14-20(23)29-19-13-15(2)11-17(22(19)27)24(4,5)6/h10-14,27H,1H2,2-9H3
InChIKeyJFTWEKXNGZAQTL-UHFFFAOYSA-N
XLogP6.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate?
The IUPAC name of [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate (CID 88524373) is [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate.
What is the SMILES notation for [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate?
The canonical SMILES for [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate is C=CC(=O)Oc1c(Sc2cc(C)cc(C(C)(C)C)c2O)cc(C)cc1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate?
The InChIKey is JFTWEKXNGZAQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3S/c1-10-21(26)28-23-18(25(7,8)9)12-16(3)14-20(23)29-19-13-15(2)11-17(22(19)27)24(4,5)6/h10-14,27H,1H2,2-9H3.
What are the key properties of [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate?
[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate has a molecular weight of 412.60 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate is sourced from PubChem (CID 88524373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).