7-phenyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane

C19H20O3S — CID 134928793

IUPAC7-phenyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane
SMILESc1ccc(SCC2(c3ccccc3)COC3(CCC3)OO2)cc1
InChIInChI=1S/C19H20O3S/c1-3-8-16(9-4-1)18(15-23-17-10-5-2-6-11-17)14-20-19(22-21-18)12-7-13-19/h1-6,8-11H,7,12-15H2
InChIKeyFQNVUKUHWDNRNZ-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.53
Rot. Bonds4

About 7-phenyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane

7-phenyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane (PubChem CID 134928793) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is 7-phenyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane.

Molecular Properties

Compound Name7-phenyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane
PubChem CID134928793
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name7-phenyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane
SMILESc1ccc(SCC2(c3ccccc3)COC3(CCC3)OO2)cc1
InChIInChI=1S/C19H20O3S/c1-3-8-16(9-4-1)18(15-23-17-10-5-2-6-11-17)14-20-19(22-21-18)12-7-13-19/h1-6,8-11H,7,12-15H2
InChIKeyFQNVUKUHWDNRNZ-UHFFFAOYSA-N
XLogP4.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.53
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
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
(4R,5R)-4-(benzhydryloxymethyl)-2,2-dimethyl-5-(phenylsulfanylmethyl)-1,3-dioxolane
CID 134872982
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
7-[(4-Chlorophenyl)sulfanylmethyl]-7-phenyl-5,6,9-trioxaspiro[3.5]nonane
CID 134928664

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane?
The IUPAC name of 7-phenyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane (CID 134928793) is 7-phenyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane.
What is the SMILES notation for 7-phenyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane?
The canonical SMILES for 7-phenyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane is c1ccc(SCC2(c3ccccc3)COC3(CCC3)OO2)cc1.
What is the InChIKey of 7-phenyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane?
The InChIKey is FQNVUKUHWDNRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-3-8-16(9-4-1)18(15-23-17-10-5-2-6-11-17)14-20-19(22-21-18)12-7-13-19/h1-6,8-11H,7,12-15H2.
What are the key properties of 7-phenyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane?
7-phenyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane has a molecular weight of 328.43 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane is sourced from PubChem (CID 134928793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).