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

C21H24O3S — CID 101349118

IUPAC3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
SMILESc1ccc(SCC2(c3ccccc3)COC3(CCCCC3)OO2)cc1
InChIInChI=1S/C21H24O3S/c1-4-10-18(11-5-1)20(17-25-19-12-6-2-7-13-19)16-22-21(24-23-20)14-8-3-9-15-21/h1-2,4-7,10-13H,3,8-9,14-17H2
InChIKeyRGDULNWCXJDIJR-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.31
Rot. Bonds4

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

3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 101349118) has the molecular formula C21H24O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
PubChem CID101349118
Molecular FormulaC21H24O3S
Molecular Weight356.49 g/mol
Exact Mass356.14
IUPAC Name3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
SMILESc1ccc(SCC2(c3ccccc3)COC3(CCCCC3)OO2)cc1
InChIInChI=1S/C21H24O3S/c1-4-10-18(11-5-1)20(17-25-19-12-6-2-7-13-19)16-22-21(24-23-20)14-8-3-9-15-21/h1-2,4-7,10-13H,3,8-9,14-17H2
InChIKeyRGDULNWCXJDIJR-UHFFFAOYSA-N
XLogP5.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thiahexatroxane
CID 503995
1,2-Bis(phenylmethoxy)-3-phenylthiopropane
CID 4573537
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
2-Methyl-3-phenylmethoxy-6-phenylsulfanyloxane
CID 75287979
(2R,3S)-2-Phenyl-3-(phenylthio)tetrahydro-2H-pyran
CID 85090292
8-Phenyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane
CID 101349117
(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyl-3,6-dihydro-2H-pyran
CID 101507224
(4R,5R)-4-(benzhydryloxymethyl)-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxolane
CID 134872982
(4S,5R)-2,2-diphenyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane
CID 134881489
3-[(4-Chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.10]hexadecane
CID 134927865

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane (CID 101349118) is 3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane is c1ccc(SCC2(c3ccccc3)COC3(CCCCC3)OO2)cc1.
What is the InChIKey of 3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is RGDULNWCXJDIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3S/c1-4-10-18(11-5-1)20(17-25-19-12-6-2-7-13-19)16-22-21(24-23-20)14-8-3-9-15-21/h1-2,4-7,10-13H,3,8-9,14-17H2.
What are the key properties of 3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane?
3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 356.49 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 101349118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).