6-methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane]

C20H26O3S — CID 11279444

IUPAC6-methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESCC1(CSc2ccccc2)COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H26O3S/c1-19(13-24-18-5-3-2-4-6-18)12-21-20(23-22-19)16-8-14-7-15(10-16)11-17(20)9-14/h2-6,14-17H,7-13H2,1H3
InChIKeyHDCCZUQEWPROJI-UHFFFAOYSA-N
MW346.49 g/mol
LogP4.67
Rot. Bonds3

About 6-methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane]

6-methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 11279444) has the molecular formula C20H26O3S and a molecular weight of 346.49 g/mol. Its IUPAC name is 6-methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name6-methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID11279444
Molecular FormulaC20H26O3S
Molecular Weight346.49 g/mol
Exact Mass346.16
IUPAC Name6-methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane]
SMILESCC1(CSc2ccccc2)COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H26O3S/c1-19(13-24-18-5-3-2-4-6-18)12-21-20(23-22-19)16-8-14-7-15(10-16)11-17(20)9-14/h2-6,14-17H,7-13H2,1H3
InChIKeyHDCCZUQEWPROJI-UHFFFAOYSA-N
XLogP4.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 54.67
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

6-(Benzenesulfonylmethyl)-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11337920
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11710665
6-[(4-Chlorophenyl)sulfonylmethyl]-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 46210513
CID 9979435
CID 9979435
9-Tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 134928792
(4R)-4-[(S)-fluoro(phenylsulfanyl)methyl]spiro[1,3-dioxolane-2,2'-adamantane]
CID 101341051
7-[(4-Chlorophenyl)sulfanylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane]
CID 60052627
6-(Benzenesulfinylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]
CID 60052633
3,7-Dimethyl-2-[[4-(phenylsulfanylmethyl)cyclohexyl]methoxy]bicyclo[3.3.1]nonan-2-ol
CID 142199644
[4-(2-Adamantyloxymethoxy)cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
CID 176774424
6-[(4-Chlorophenyl)sulfinylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]
CID 46210794
4-(Phenylsulfanylmethyl)spiro[1,3-dioxolane-2,2'-adamantane]
CID 101198690

Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of 6-methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane] (CID 11279444) is 6-methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for 6-methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for 6-methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane] is CC1(CSc2ccccc2)COC2(OO1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 6-methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is HDCCZUQEWPROJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3S/c1-19(13-24-18-5-3-2-4-6-18)12-21-20(23-22-19)16-8-14-7-15(10-16)11-17(20)9-14/h2-6,14-17H,7-13H2,1H3.
What are the key properties of 6-methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane]?
6-methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 346.49 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 11279444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).