8-phenyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane

C20H22O3S — CID 101349117

IUPAC8-phenyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane
SMILESc1ccc(SCC2(c3ccccc3)COC3(CCCC3)OO2)cc1
InChIInChI=1S/C20H22O3S/c1-3-9-17(10-4-1)19(16-24-18-11-5-2-6-12-18)15-21-20(23-22-19)13-7-8-14-20/h1-6,9-12H,7-8,13-16H2
InChIKeyOLUBYWWKRVYOEN-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.92
Rot. Bonds4

About 8-phenyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane

8-phenyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane (PubChem CID 101349117) has the molecular formula C20H22O3S and a molecular weight of 342.46 g/mol. Its IUPAC name is 8-phenyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-phenyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane
PubChem CID101349117
Molecular FormulaC20H22O3S
Molecular Weight342.46 g/mol
Exact Mass342.13
IUPAC Name8-phenyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane
SMILESc1ccc(SCC2(c3ccccc3)COC3(CCCC3)OO2)cc1
InChIInChI=1S/C20H22O3S/c1-3-9-17(10-4-1)19(16-24-18-11-5-2-6-12-18)15-21-20(23-22-19)13-7-8-14-20/h1-6,9-12H,7-8,13-16H2
InChIKeyOLUBYWWKRVYOEN-UHFFFAOYSA-N
XLogP4.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.92
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
(4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane
CID 15032888
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
3-Phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 101349118
(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
3-Phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane
CID 134928285
9-Tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 134928286

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane?
The IUPAC name of 8-phenyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane (CID 101349117) is 8-phenyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane.
What is the SMILES notation for 8-phenyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane?
The canonical SMILES for 8-phenyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane is c1ccc(SCC2(c3ccccc3)COC3(CCCC3)OO2)cc1.
What is the InChIKey of 8-phenyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane?
The InChIKey is OLUBYWWKRVYOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3S/c1-3-9-17(10-4-1)19(16-24-18-11-5-2-6-12-18)15-21-20(23-22-19)13-7-8-14-20/h1-6,9-12H,7-8,13-16H2.
What are the key properties of 8-phenyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane?
8-phenyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane has a molecular weight of 342.46 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane is sourced from PubChem (CID 101349117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).