[1-(2,4-ditert-butyl-3-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-sulfanylethyl] propanoate

C33H50O4S — CID 175460606

IUPAC[1-(2,4-ditert-butyl-3-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-sulfanylethyl] propanoate
SMILESCCC(=O)OC(c1ccc(C(C)(C)C)c(O)c1C(C)(C)C)C(S)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H50O4S/c1-14-24(34)37-28(20-15-16-21(30(2,3)4)27(36)25(20)33(11,12)13)29(38)19-17-22(31(5,6)7)26(35)23(18-19)32(8,9)10/h15-18,28-29,35-36,38H,14H2,1-13H3
InChIKeyLXCDOYKBOZBUGX-UHFFFAOYSA-N
MW542.83 g/mol
LogP8.95
Rot. Bonds5

About [1-(2,4-ditert-butyl-3-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-sulfanylethyl] propanoate

[1-(2,4-ditert-butyl-3-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-sulfanylethyl] propanoate (PubChem CID 175460606) has the molecular formula C33H50O4S and a molecular weight of 542.83 g/mol. Its IUPAC name is [1-(2,4-ditert-butyl-3-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-sulfanylethyl] propanoate.

Molecular Properties

Compound Name[1-(2,4-ditert-butyl-3-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-sulfanylethyl] propanoate
PubChem CID175460606
Molecular FormulaC33H50O4S
Molecular Weight542.83 g/mol
Exact Mass542.34
IUPAC Name[1-(2,4-ditert-butyl-3-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-sulfanylethyl] propanoate
SMILESCCC(=O)OC(c1ccc(C(C)(C)C)c(O)c1C(C)(C)C)C(S)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H50O4S/c1-14-24(34)37-28(20-15-16-21(30(2,3)4)27(36)25(20)33(11,12)13)29(38)19-17-22(31(5,6)7)26(35)23(18-19)32(8,9)10/h15-18,28-29,35-36,38H,14H2,1-13H3
InChIKeyLXCDOYKBOZBUGX-UHFFFAOYSA-N
XLogP8.95
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.83
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2,4-ditert-butyl-3-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-sulfanylethyl] propanoate?
The IUPAC name of [1-(2,4-ditert-butyl-3-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-sulfanylethyl] propanoate (CID 175460606) is [1-(2,4-ditert-butyl-3-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-sulfanylethyl] propanoate.
What is the SMILES notation for [1-(2,4-ditert-butyl-3-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-sulfanylethyl] propanoate?
The canonical SMILES for [1-(2,4-ditert-butyl-3-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-sulfanylethyl] propanoate is CCC(=O)OC(c1ccc(C(C)(C)C)c(O)c1C(C)(C)C)C(S)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [1-(2,4-ditert-butyl-3-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-sulfanylethyl] propanoate?
The InChIKey is LXCDOYKBOZBUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O4S/c1-14-24(34)37-28(20-15-16-21(30(2,3)4)27(36)25(20)33(11,12)13)29(38)19-17-22(31(5,6)7)26(35)23(18-19)32(8,9)10/h15-18,28-29,35-36,38H,14H2,1-13H3.
What are the key properties of [1-(2,4-ditert-butyl-3-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-sulfanylethyl] propanoate?
[1-(2,4-ditert-butyl-3-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-sulfanylethyl] propanoate has a molecular weight of 542.83 g/mol, XLogP of 8.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-ditert-butyl-3-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-sulfanylethyl] propanoate is sourced from PubChem (CID 175460606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).