5-[[2,4-bis(2-phenylpropan-2-yl)phenoxy]methyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one

C30H30O2S4 — CID 163582770

IUPAC5-[[2,4-bis(2-phenylpropan-2-yl)phenoxy]methyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
SMILESCC(C)(c1ccccc1)c1ccc(OCC2CSc3sc(=O)sc3S2)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C30H30O2S4/c1-29(2,20-11-7-5-8-12-20)22-15-16-25(24(17-22)30(3,4)21-13-9-6-10-14-21)32-18-23-19-33-26-27(34-23)36-28(31)35-26/h5-17,23H,18-19H2,1-4H3
InChIKeyGIYKRUTWCHNZBN-UHFFFAOYSA-N
MW550.84 g/mol
LogP8.47
Rot. Bonds7

About 5-[[2,4-bis(2-phenylpropan-2-yl)phenoxy]methyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one

5-[[2,4-bis(2-phenylpropan-2-yl)phenoxy]methyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one (PubChem CID 163582770) has the molecular formula C30H30O2S4 and a molecular weight of 550.84 g/mol. Its IUPAC name is 5-[[2,4-bis(2-phenylpropan-2-yl)phenoxy]methyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one.

Molecular Properties

Compound Name5-[[2,4-bis(2-phenylpropan-2-yl)phenoxy]methyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
PubChem CID163582770
Molecular FormulaC30H30O2S4
Molecular Weight550.84 g/mol
Exact Mass550.11
IUPAC Name5-[[2,4-bis(2-phenylpropan-2-yl)phenoxy]methyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
SMILESCC(C)(c1ccccc1)c1ccc(OCC2CSc3sc(=O)sc3S2)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C30H30O2S4/c1-29(2,20-11-7-5-8-12-20)22-15-16-25(24(17-22)30(3,4)21-13-9-6-10-14-21)32-18-23-19-33-26-27(34-23)36-28(31)35-26/h5-17,23H,18-19H2,1-4H3
InChIKeyGIYKRUTWCHNZBN-UHFFFAOYSA-N
XLogP8.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.84
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[2,4-bis(2-phenylpropan-2-yl)phenoxy]methyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one with MolForge

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Related Compounds

[2,4-bis(2-phenylpropan-2-yl)phenyl] methyl [4-(2-phenylpropan-2-yl)phenyl] phosphite
CID 58388390
bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane
CID 162462392
3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraza-3,9-diphosphaspiro[5.5]undecane
CID 141356478
3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 53409587
(3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine
CID 86322185
2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 68995362
tetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+)
CID 22395010
2-[[2-methyl-4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 59027775
[4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate
CID 102067968
2-[[4-[2-[4-[1,1-bis[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 87592763
(2R)-2-[2-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]ethyl]piperidine
CID 86320218
2-phenylpropan-2-ylbenzene
CID 13065

Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-bis(2-phenylpropan-2-yl)phenoxy]methyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one?
The IUPAC name of 5-[[2,4-bis(2-phenylpropan-2-yl)phenoxy]methyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one (CID 163582770) is 5-[[2,4-bis(2-phenylpropan-2-yl)phenoxy]methyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one.
What is the SMILES notation for 5-[[2,4-bis(2-phenylpropan-2-yl)phenoxy]methyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one?
The canonical SMILES for 5-[[2,4-bis(2-phenylpropan-2-yl)phenoxy]methyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one is CC(C)(c1ccccc1)c1ccc(OCC2CSc3sc(=O)sc3S2)c(C(C)(C)c2ccccc2)c1.
What is the InChIKey of 5-[[2,4-bis(2-phenylpropan-2-yl)phenoxy]methyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one?
The InChIKey is GIYKRUTWCHNZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O2S4/c1-29(2,20-11-7-5-8-12-20)22-15-16-25(24(17-22)30(3,4)21-13-9-6-10-14-21)32-18-23-19-33-26-27(34-23)36-28(31)35-26/h5-17,23H,18-19H2,1-4H3.
What are the key properties of 5-[[2,4-bis(2-phenylpropan-2-yl)phenoxy]methyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one?
5-[[2,4-bis(2-phenylpropan-2-yl)phenoxy]methyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one has a molecular weight of 550.84 g/mol, XLogP of 8.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4-bis(2-phenylpropan-2-yl)phenoxy]methyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one is sourced from PubChem (CID 163582770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).