3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane

C26H34O3S — CID 134928285

IUPAC3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane
SMILESc1ccc(SCC2(c3ccccc3)COC3(CCCCCCCCCC3)OO2)cc1
InChIInChI=1S/C26H34O3S/c1-2-4-6-14-20-26(19-13-5-3-1)27-21-25(28-29-26,23-15-9-7-10-16-23)22-30-24-17-11-8-12-18-24/h7-12,15-18H,1-6,13-14,19-22H2
InChIKeyIFQGVUORNNXRLU-UHFFFAOYSA-N
MW426.62 g/mol
LogP7.26
Rot. Bonds4

About 3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane

3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane (PubChem CID 134928285) has the molecular formula C26H34O3S and a molecular weight of 426.62 g/mol. Its IUPAC name is 3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane.

Molecular Properties

Compound Name3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane
PubChem CID134928285
Molecular FormulaC26H34O3S
Molecular Weight426.62 g/mol
Exact Mass426.22
IUPAC Name3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane
SMILESc1ccc(SCC2(c3ccccc3)COC3(CCCCCCCCCC3)OO2)cc1
InChIInChI=1S/C26H34O3S/c1-2-4-6-14-20-26(19-13-5-3-1)27-21-25(28-29-26,23-15-9-7-10-16-23)22-30-24-17-11-8-12-18-24/h7-12,15-18H,1-6,13-14,19-22H2
InChIKeyIFQGVUORNNXRLU-UHFFFAOYSA-N
XLogP7.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.62
LogP ≤ 57.26
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[5.10]hexadecane 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-phenyl-6-[(E)-styryl]-3,3-di(undecyl)-1,2,4-trioxane
CID 71597864
4,4-Dimethyl-2-phenyl-3,1-benzoxathiine
CID 15373515
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
3-Phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 101349118
(2S)-2-phenyl-2-phenylsulfanyloxane
CID 132537400
(4R,5R)-4-(benzhydryloxymethyl)-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxolane
CID 134872982

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane?
The IUPAC name of 3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane (CID 134928285) is 3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane.
What is the SMILES notation for 3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane?
The canonical SMILES for 3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane is c1ccc(SCC2(c3ccccc3)COC3(CCCCCCCCCC3)OO2)cc1.
What is the InChIKey of 3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane?
The InChIKey is IFQGVUORNNXRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3S/c1-2-4-6-14-20-26(19-13-5-3-1)27-21-25(28-29-26,23-15-9-7-10-16-23)22-30-24-17-11-8-12-18-24/h7-12,15-18H,1-6,13-14,19-22H2.
What are the key properties of 3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane?
3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane has a molecular weight of 426.62 g/mol, XLogP of 7.26, 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[5.10]hexadecane is sourced from PubChem (CID 134928285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).