2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane

C28H32O2S — CID 141018965

IUPAC2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane
SMILESCC1(C)OCC(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CO1
InChIInChI=1S/C28H32O2S/c1-27(2)29-21-23(22-30-27)13-12-20-31-28(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-11,14-19,23H,12-13,20-22H2,1-2H3
InChIKeyJAGWNWKLERIKCP-UHFFFAOYSA-N
MW432.63 g/mol
LogP6.89
Rot. Bonds8

About 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane

2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane (PubChem CID 141018965) has the molecular formula C28H32O2S and a molecular weight of 432.63 g/mol. Its IUPAC name is 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane.

Molecular Properties

Compound Name2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane
PubChem CID141018965
Molecular FormulaC28H32O2S
Molecular Weight432.63 g/mol
Exact Mass432.21
IUPAC Name2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane
SMILESCC1(C)OCC(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CO1
InChIInChI=1S/C28H32O2S/c1-27(2)29-21-23(22-30-27)13-12-20-31-28(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-11,14-19,23H,12-13,20-22H2,1-2H3
InChIKeyJAGWNWKLERIKCP-UHFFFAOYSA-N
XLogP6.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2-Benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium perchlorate
CID 11957990
2-[4-[4-(3,4-Difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(3-methoxypropoxymethyl)thiane
CID 122500825
(2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane
CID 14106308
[1,1-Diethoxydodec-2-yn-4-ylsulfanyl(diphenyl)methyl]benzene
CID 86179440
2,2-Dimethyl-5-trityl-1,3-dioxane
CID 91403138
(2-Benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium
CID 11957991
2-butoxy-4,6-diphenyl-3,4-dihydro-2H-thiopyran
CID 13402779
[2-Ethoxyethylsulfanyl(diphenyl)methyl]benzene
CID 262775
2,2-Dimethyl-5-(3-((triphenylmethyl)thio]propyl]-1,3-dioxane-4,6-dione
CID 11134319
7,9-Diphenyl-1,4-dioxa-8-thiaspiro[4.5]-decane
CID 12530025
1,1',1''-{[(2,2-Diethoxyethyl)sulfanyl]methanetriyl}tribenzene
CID 12620556
[2,2-Diethoxyethylsulfanyl(phenyl)methyl]benzene
CID 14207139

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane?
The IUPAC name of 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane (CID 141018965) is 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane.
What is the SMILES notation for 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane?
The canonical SMILES for 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane is CC1(C)OCC(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CO1.
What is the InChIKey of 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane?
The InChIKey is JAGWNWKLERIKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O2S/c1-27(2)29-21-23(22-30-27)13-12-20-31-28(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-11,14-19,23H,12-13,20-22H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane?
2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane has a molecular weight of 432.63 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(3-tritylsulfanylpropyl)-1,3-dioxane is sourced from PubChem (CID 141018965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).