ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropyl]sulfanylacetate

C22H36O3S2 — CID 139673761

IUPACethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropyl]sulfanylacetate
SMILESCCOC(=O)CSCC(C)(C)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H36O3S2/c1-10-25-18(23)13-26-14-22(8,9)27-15-11-16(20(2,3)4)19(24)17(12-15)21(5,6)7/h11-12,24H,10,13-14H2,1-9H3
InChIKeyDUXXVSXYSVVXFI-UHFFFAOYSA-N
MW412.66 g/mol
LogP6.15
Rot. Bonds7

About ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropyl]sulfanylacetate

ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropyl]sulfanylacetate (PubChem CID 139673761) has the molecular formula C22H36O3S2 and a molecular weight of 412.66 g/mol. Its IUPAC name is ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropyl]sulfanylacetate
PubChem CID139673761
Molecular FormulaC22H36O3S2
Molecular Weight412.66 g/mol
Exact Mass412.21
IUPAC Nameethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropyl]sulfanylacetate
SMILESCCOC(=O)CSCC(C)(C)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H36O3S2/c1-10-25-18(23)13-26-14-22(8,9)27-15-11-16(20(2,3)4)19(24)17(12-15)21(5,6)7/h11-12,24H,10,13-14H2,1-9H3
InChIKeyDUXXVSXYSVVXFI-UHFFFAOYSA-N
XLogP6.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 56.15
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)sulfanyl-2-methylpropyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropyl]sulfanylacetate (CID 139673761) is ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropyl]sulfanylacetate is CCOC(=O)CSCC(C)(C)Sc1cc(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)sulfanyl-2-methylpropyl]sulfanylacetate?
The InChIKey is DUXXVSXYSVVXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3S2/c1-10-25-18(23)13-26-14-22(8,9)27-15-11-16(20(2,3)4)19(24)17(12-15)21(5,6)7/h11-12,24H,10,13-14H2,1-9H3.
What are the key properties of ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropyl]sulfanylacetate?
ethyl 2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropyl]sulfanylacetate has a molecular weight of 412.66 g/mol, XLogP of 6.15, 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)sulfanyl-2-methylpropyl]sulfanylacetate is sourced from PubChem (CID 139673761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).