[(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate

C20H32O4S — CID 88504067

IUPAC[(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate
SMILESCC[C@](C)(OOC(C)=O)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H32O4S/c1-10-20(9,24-23-13(2)21)25-14-11-15(18(3,4)5)17(22)16(12-14)19(6,7)8/h11-12,22H,10H2,1-9H3/t20-/m1/s1
InChIKeyPXZBKJICZNAEOG-HXUWFJFHSA-N
MW368.54 g/mol
LogP5.70
Rot. Bonds5

About [(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate

[(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate (PubChem CID 88504067) has the molecular formula C20H32O4S and a molecular weight of 368.54 g/mol. Its IUPAC name is [(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate.

Molecular Properties

Compound Name[(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate
PubChem CID88504067
Molecular FormulaC20H32O4S
Molecular Weight368.54 g/mol
Exact Mass368.20
IUPAC Name[(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate
SMILESCC[C@](C)(OOC(C)=O)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H32O4S/c1-10-20(9,24-23-13(2)21)25-14-11-15(18(3,4)5)17(22)16(12-14)19(6,7)8/h11-12,22H,10H2,1-9H3/t20-/m1/s1
InChIKeyPXZBKJICZNAEOG-HXUWFJFHSA-N
XLogP5.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid
CID 21449471
2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol
CID 143127523
CID 101108698
CID 101108698
ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropyl]sulfanylacetate
CID 139673761
(3,5-ditert-butyl-4-hydroxyphenyl) acetate;isocyanic acid
CID 174570996
2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]-6-(4-hydroxy-2-methylbutan-2-yl)phenol
CID 139386541
(3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate
CID 158750681
[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate
CID 143820968
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid
CID 139905936
3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propanoic acid
CID 11273322
4-[2-[3-(4-amino-2-methylbutan-2-yl)-5-tert-butyl-4-hydroxyphenyl]sulfanylpropan-2-ylsulfanyl]-2,6-ditert-butylphenol
CID 139369401

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate?
The IUPAC name of [(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate (CID 88504067) is [(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate.
What is the SMILES notation for [(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate?
The canonical SMILES for [(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate is CC[C@](C)(OOC(C)=O)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate?
The InChIKey is PXZBKJICZNAEOG-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H32O4S/c1-10-20(9,24-23-13(2)21)25-14-11-15(18(3,4)5)17(22)16(12-14)19(6,7)8/h11-12,22H,10H2,1-9H3/t20-/m1/s1.
What are the key properties of [(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate?
[(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate has a molecular weight of 368.54 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate is sourced from PubChem (CID 88504067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).