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

C25H32O3S — CID 134928286

IUPAC9-tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
SMILESCC(C)(C)C1CCC2(CC1)OCC(CSc1ccccc1)(c1ccccc1)OO2
InChIInChI=1S/C25H32O3S/c1-23(2,3)20-14-16-25(17-15-20)26-18-24(27-28-25,21-10-6-4-7-11-21)19-29-22-12-8-5-9-13-22/h4-13,20H,14-19H2,1-3H3
InChIKeyUGLKKIXVZYFLFI-UHFFFAOYSA-N
MW412.60 g/mol
LogP6.59
Rot. Bonds4

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

9-tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 134928286) has the molecular formula C25H32O3S and a molecular weight of 412.60 g/mol. Its IUPAC name is 9-tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name9-tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
PubChem CID134928286
Molecular FormulaC25H32O3S
Molecular Weight412.60 g/mol
Exact Mass412.21
IUPAC Name9-tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
SMILESCC(C)(C)C1CCC2(CC1)OCC(CSc1ccccc1)(c1ccccc1)OO2
InChIInChI=1S/C25H32O3S/c1-23(2,3)20-14-16-25(17-15-20)26-18-24(27-28-25,21-10-6-4-7-11-21)19-29-22-12-8-5-9-13-22/h4-13,20H,14-19H2,1-3H3
InChIKeyUGLKKIXVZYFLFI-UHFFFAOYSA-N
XLogP6.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.59
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

Thiahexatroxane
CID 503995
6-[(4-Chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane
CID 71597171
6,6-dicyclohexyl-3-methoxy-3-(4-methylsulfanylphenyl)-2H-pyran
CID 76329723
3-[(4-Chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane
CID 46210510
8-Phenyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane
CID 101349117
3-Phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 101349118
3-Phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane
CID 134928285
9-Tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane
CID 134928473
9-Tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 134928792
7-Phenyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane
CID 134928793
(3R)-3-methyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 138983363
(2R,3R,4S,7S)-2,3,4-trimethyl-1,5-diphenyl-7-(phenylsulfanylmethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 138983364

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 9-tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane (CID 134928286) is 9-tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 9-tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 9-tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane is CC(C)(C)C1CCC2(CC1)OCC(CSc1ccccc1)(c1ccccc1)OO2.
What is the InChIKey of 9-tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is UGLKKIXVZYFLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3S/c1-23(2,3)20-14-16-25(17-15-20)26-18-24(27-28-25,21-10-6-4-7-11-21)19-29-22-12-8-5-9-13-22/h4-13,20H,14-19H2,1-3H3.
What are the key properties of 9-tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane?
9-tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 412.60 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 134928286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).