9-tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane

C20H30O3S — CID 134928792

IUPAC9-tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
SMILESCC1(CSc2ccccc2)COC2(CCC(C(C)(C)C)CC2)OO1
InChIInChI=1S/C20H30O3S/c1-18(2,3)16-10-12-20(13-11-16)21-14-19(4,22-23-20)15-24-17-8-6-5-7-9-17/h5-9,16H,10-15H2,1-4H3
InChIKeyGDQLYOISRKOOOA-UHFFFAOYSA-N
MW350.52 g/mol
LogP5.45
Rot. Bonds3

About 9-tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane

9-tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 134928792) has the molecular formula C20H30O3S and a molecular weight of 350.52 g/mol. Its IUPAC name is 9-tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name9-tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
PubChem CID134928792
Molecular FormulaC20H30O3S
Molecular Weight350.52 g/mol
Exact Mass350.19
IUPAC Name9-tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
SMILESCC1(CSc2ccccc2)COC2(CCC(C(C)(C)C)CC2)OO1
InChIInChI=1S/C20H30O3S/c1-18(2,3)16-10-12-20(13-11-16)21-14-19(4,22-23-20)15-24-17-8-6-5-7-9-17/h5-9,16H,10-15H2,1-4H3
InChIKeyGDQLYOISRKOOOA-UHFFFAOYSA-N
XLogP5.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.52
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Tert-butyl-9-[(4-chlorophenyl)sulfanylmethyl]-9-methyl-7,10,11-trioxaspiro[5.5]undecane
CID 11188300
6-Methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane
CID 71597172
3-Methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 11702072
1,3-Dioxolane, 2-methyl-2-[6-methyl-7-(phenylthio)bicyclo[4.1.0]hept-3-yl]-
CID 361934
9-Tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 134928286
3-Methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane
CID 134928791
(1R,6S,9S)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
CID 134929161
6-Methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11279444
3-(Benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 11531063
10-(Benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 11596092
3-Methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane
CID 11617800
2-Pentyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane
CID 22042464

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 9-tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane (CID 134928792) is 9-tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 9-tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 9-tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane is CC1(CSc2ccccc2)COC2(CCC(C(C)(C)C)CC2)OO1.
What is the InChIKey of 9-tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is GDQLYOISRKOOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3S/c1-18(2,3)16-10-12-20(13-11-16)21-14-19(4,22-23-20)15-24-17-8-6-5-7-9-17/h5-9,16H,10-15H2,1-4H3.
What are the key properties of 9-tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane?
9-tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 350.52 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 134928792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).