ethyl 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-ethoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]prop-2-enoate

C38H58O4S2 — CID 142777582

IUPACethyl 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-ethoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]prop-2-enoate
SMILESCCOC(=O)C=COc1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(OCC)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C38H58O4S2/c1-17-40-31(39)19-20-42-33-29(36(9,10)11)23-26(24-30(33)37(12,13)14)44-38(15,16)43-25-21-27(34(3,4)5)32(41-18-2)28(22-25)35(6,7)8/h19-24H,17-18H2,1-16H3
InChIKeyGYABMTTVCAOSOJ-UHFFFAOYSA-N
MW643.01 g/mol
LogP11.35
Rot. Bonds10

About ethyl 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-ethoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]prop-2-enoate

ethyl 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-ethoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]prop-2-enoate (PubChem CID 142777582) has the molecular formula C38H58O4S2 and a molecular weight of 643.01 g/mol. Its IUPAC name is ethyl 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-ethoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-ethoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]prop-2-enoate
PubChem CID142777582
Molecular FormulaC38H58O4S2
Molecular Weight643.01 g/mol
Exact Mass642.38
IUPAC Nameethyl 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-ethoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]prop-2-enoate
SMILESCCOC(=O)C=COc1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(OCC)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C38H58O4S2/c1-17-40-31(39)19-20-42-33-29(36(9,10)11)23-26(24-30(33)37(12,13)14)44-38(15,16)43-25-21-27(34(3,4)5)32(41-18-2)28(22-25)35(6,7)8/h19-24H,17-18H2,1-16H3
InChIKeyGYABMTTVCAOSOJ-UHFFFAOYSA-N
XLogP11.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.01
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-ethoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]prop-2-enoate?
The IUPAC name of ethyl 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-ethoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]prop-2-enoate (CID 142777582) is ethyl 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-ethoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-ethoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]prop-2-enoate?
The canonical SMILES for ethyl 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-ethoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]prop-2-enoate is CCOC(=O)C=COc1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(OCC)c(C(C)(C)C)c2)cc1C(C)(C)C.
What is the InChIKey of ethyl 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-ethoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]prop-2-enoate?
The InChIKey is GYABMTTVCAOSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O4S2/c1-17-40-31(39)19-20-42-33-29(36(9,10)11)23-26(24-30(33)37(12,13)14)44-38(15,16)43-25-21-27(34(3,4)5)32(41-18-2)28(22-25)35(6,7)8/h19-24H,17-18H2,1-16H3.
What are the key properties of ethyl 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-ethoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]prop-2-enoate?
ethyl 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-ethoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]prop-2-enoate has a molecular weight of 643.01 g/mol, XLogP of 11.35, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-ethoxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]prop-2-enoate is sourced from PubChem (CID 142777582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).