O-[2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-heptadecanethioyloxybutyl] heptadecanethioate

C68H118O4S2 — CID 20566823

IUPACO-[2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-heptadecanethioyloxybutyl] heptadecanethioate
SMILESCCCCCCCCCCCCCCCCC(=S)OCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)OC(=S)CCCCCCCCCCCCCCCC
InChIInChI=1S/C68H118O4S2/c1-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-60(73)71-52-68(50-54-46-56(64(4,5)6)62(69)57(47-54)65(7,8)9,51-55-48-58(66(10,11)12)63(70)59(49-55)67(13,14)15)53(3)72-61(74)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-2/h46-49,53,69-70H,16-45,50-52H2,1-15H3
InChIKeyUEOHDICALOXTED-UHFFFAOYSA-N
MW1063.82 g/mol
LogP21.88
Rot. Bonds38

About O-[2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-heptadecanethioyloxybutyl] heptadecanethioate

O-[2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-heptadecanethioyloxybutyl] heptadecanethioate (PubChem CID 20566823) has the molecular formula C68H118O4S2 and a molecular weight of 1063.82 g/mol. Its IUPAC name is O-[2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-heptadecanethioyloxybutyl] heptadecanethioate.

Molecular Properties

Compound NameO-[2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-heptadecanethioyloxybutyl] heptadecanethioate
PubChem CID20566823
Molecular FormulaC68H118O4S2
Molecular Weight1063.82 g/mol
Exact Mass1062.85
IUPAC NameO-[2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-heptadecanethioyloxybutyl] heptadecanethioate
SMILESCCCCCCCCCCCCCCCCC(=S)OCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)OC(=S)CCCCCCCCCCCCCCCC
InChIInChI=1S/C68H118O4S2/c1-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-60(73)71-52-68(50-54-46-56(64(4,5)6)62(69)57(47-54)65(7,8)9,51-55-48-58(66(10,11)12)63(70)59(49-55)67(13,14)15)53(3)72-61(74)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-2/h46-49,53,69-70H,16-45,50-52H2,1-15H3
InChIKeyUEOHDICALOXTED-UHFFFAOYSA-N
XLogP21.88
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.82
LogP ≤ 521.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-ethylhexanoate
CID 88750299
O-[3-(5-tert-butyl-4-hydroxy-2-methylphenyl)-2-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-1-heptadecanethioyloxy-2-methylpropyl] heptadecanethioate
CID 54199359
O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate
CID 19990199
2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol
CID 58783098
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl octadecanoate
CID 19613985
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;octadecanoic acid;bis(propan-2-ol);titanium
CID 59746986
2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid
CID 54533720
4-butyl-2,6-ditert-butylphenol
CID 158079570
(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
octadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate
CID 88766872

Frequently Asked Questions

What is the IUPAC name of O-[2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-heptadecanethioyloxybutyl] heptadecanethioate?
The IUPAC name of O-[2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-heptadecanethioyloxybutyl] heptadecanethioate (CID 20566823) is O-[2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-heptadecanethioyloxybutyl] heptadecanethioate.
What is the SMILES notation for O-[2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-heptadecanethioyloxybutyl] heptadecanethioate?
The canonical SMILES for O-[2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-heptadecanethioyloxybutyl] heptadecanethioate is CCCCCCCCCCCCCCCCC(=S)OCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)OC(=S)CCCCCCCCCCCCCCCC.
What is the InChIKey of O-[2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-heptadecanethioyloxybutyl] heptadecanethioate?
The InChIKey is UEOHDICALOXTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H118O4S2/c1-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-60(73)71-52-68(50-54-46-56(64(4,5)6)62(69)57(47-54)65(7,8)9,51-55-48-58(66(10,11)12)63(70)59(49-55)67(13,14)15)53(3)72-61(74)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-2/h46-49,53,69-70H,16-45,50-52H2,1-15H3.
What are the key properties of O-[2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-heptadecanethioyloxybutyl] heptadecanethioate?
O-[2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-heptadecanethioyloxybutyl] heptadecanethioate has a molecular weight of 1063.82 g/mol, XLogP of 21.88, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-heptadecanethioyloxybutyl] heptadecanethioate is sourced from PubChem (CID 20566823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).