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

C25H32O3S — CID 164800249

IUPAC[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(C)c(Sc2cc(C(C)(C)C)c(O)cc2C)cc1C(C)(C)C
InChIInChI=1S/C25H32O3S/c1-10-23(27)28-20-12-16(3)22(14-18(20)25(7,8)9)29-21-13-17(24(4,5)6)19(26)11-15(21)2/h10-14,26H,1H2,2-9H3
InChIKeyISBBNFNFYQMMQK-UHFFFAOYSA-N
MW412.60 g/mol
LogP6.85
Rot. Bonds4

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

[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] prop-2-enoate (PubChem CID 164800249) has the molecular formula C25H32O3S and a molecular weight of 412.60 g/mol. Its IUPAC name is [2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] prop-2-enoate
PubChem CID164800249
Molecular FormulaC25H32O3S
Molecular Weight412.60 g/mol
Exact Mass412.21
IUPAC Name[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(C)c(Sc2cc(C(C)(C)C)c(O)cc2C)cc1C(C)(C)C
InChIInChI=1S/C25H32O3S/c1-10-23(27)28-20-12-16(3)22(14-18(20)25(7,8)9)29-21-13-17(24(4,5)6)19(26)11-15(21)2/h10-14,26H,1H2,2-9H3
InChIKeyISBBNFNFYQMMQK-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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Related Compounds

4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-2,5-dimethylphenol
CID 59518347
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-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2-tert-butyl-4-methylphenol
CID 158733485
2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol
CID 15919604
[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate
CID 88524373
[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(3-octadecylsulfanylpropanoyloxy)phenyl]sulfanyl-5-methylphenyl] 3-octadecylsulfanylpropanoate
CID 118042625
[4-[(3-tert-butyl-4-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate
CID 102097243
4-[4-hydroxy-2-methyl-5-(2-methylpentan-2-yl)phenyl]sulfanyl-5-methyl-2-(2-methylpentan-2-yl)phenol
CID 71344374
(2,4-dichloro-3,5-dimethylphenyl) prop-2-enoate
CID 154293711
(2-tert-butyl-4-hydroxy-5-methylphenyl) pentanoate
CID 175594196
2,4-ditert-butyl-5-methylphenol
CID 10346
(3,5-ditert-butylphenyl) prop-2-enoate
CID 46835728

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] prop-2-enoate?
The IUPAC name of [2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] prop-2-enoate (CID 164800249) is [2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] prop-2-enoate.
What is the SMILES notation for [2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] prop-2-enoate?
The canonical SMILES for [2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] prop-2-enoate is C=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] prop-2-enoate?
The InChIKey is ISBBNFNFYQMMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3S/c1-10-23(27)28-20-12-16(3)22(14-18(20)25(7,8)9)29-21-13-17(24(4,5)6)19(26)11-15(21)2/h10-14,26H,1H2,2-9H3.
What are the key properties of [2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] prop-2-enoate?
[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-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-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] prop-2-enoate is sourced from PubChem (CID 164800249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).