ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate

C20H32O4S2 — CID 14011801

IUPACethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate
SMILESCCOC(=O)CS(=O)CCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H32O4S2/c1-8-24-17(21)13-26(23)10-9-25-14-11-15(19(2,3)4)18(22)16(12-14)20(5,6)7/h11-12,22H,8-10,13H2,1-7H3
InChIKeyVSNXESOFGBZUCJ-UHFFFAOYSA-N
MW400.61 g/mol
LogP4.39
Rot. Bonds7

About ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate

ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate (PubChem CID 14011801) has the molecular formula C20H32O4S2 and a molecular weight of 400.61 g/mol. Its IUPAC name is ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate
PubChem CID14011801
Molecular FormulaC20H32O4S2
Molecular Weight400.61 g/mol
Exact Mass400.17
IUPAC Nameethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate
SMILESCCOC(=O)CS(=O)CCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H32O4S2/c1-8-24-17(21)13-26(23)10-9-25-14-11-15(19(2,3)4)18(22)16(12-14)20(5,6)7/h11-12,22H,8-10,13H2,1-7H3
InChIKeyVSNXESOFGBZUCJ-UHFFFAOYSA-N
XLogP4.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate?
The IUPAC name of ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate (CID 14011801) is ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate.
What is the SMILES notation for ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate?
The canonical SMILES for ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate is CCOC(=O)CS(=O)CCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate?
The InChIKey is VSNXESOFGBZUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4S2/c1-8-24-17(21)13-26(23)10-9-25-14-11-15(19(2,3)4)18(22)16(12-14)20(5,6)7/h11-12,22H,8-10,13H2,1-7H3.
What are the key properties of ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate?
ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate has a molecular weight of 400.61 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethylsulfinyl]acetate is sourced from PubChem (CID 14011801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).