3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecan-9-one

C16H20O4S — CID 11312870

IUPAC3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecan-9-one
SMILESCC1(CSc2ccccc2)COC2(CCC(=O)CC2)OO1
InChIInChI=1S/C16H20O4S/c1-15(12-21-14-5-3-2-4-6-14)11-18-16(20-19-15)9-7-13(17)8-10-16/h2-6H,7-12H2,1H3
InChIKeyIJWKYINCZFKBGH-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.36
Rot. Bonds3

About 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecan-9-one

3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecan-9-one (PubChem CID 11312870) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecan-9-one.

Molecular Properties

Compound Name3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecan-9-one
PubChem CID11312870
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecan-9-one
SMILESCC1(CSc2ccccc2)COC2(CCC(=O)CC2)OO1
InChIInChI=1S/C16H20O4S/c1-15(12-21-14-5-3-2-4-6-14)11-18-16(20-19-15)9-7-13(17)8-10-16/h2-6H,7-12H2,1H3
InChIKeyIJWKYINCZFKBGH-UHFFFAOYSA-N
XLogP3.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(Benzenesulfonylmethyl)-9-methyl-7,10,11-trioxaspiro[5.5]undecan-3-one
CID 11645814
(6S,10S)-6,10-bis(phenylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 392645
6-Methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane
CID 71597172
6-Methyl-6-(phenylsulfanylmethyl)-3,3-dipropyl-1,2,4-trioxane
CID 71597173
3-Methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 11702072
[(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate
CID 102161094
6,10-Bis(phenylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 472752
3-(Benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 11580675
4-(1,4,7,10,13-Pentaoxacyclopentadec-2-yl)-1-phenylsulfanylbutan-2-one
CID 58107869
7-(Benzenesulfinyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 10016514
[(2R,3R,4R)-3-acetyloxy-6-oxo-4-phenylsulfanyloxan-2-yl]methyl acetate
CID 16748039
4-(2-Phenylsulfanylethoxy)cyclohexan-1-one
CID 104456041

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecan-9-one?
The IUPAC name of 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecan-9-one (CID 11312870) is 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecan-9-one.
What is the SMILES notation for 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecan-9-one?
The canonical SMILES for 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecan-9-one is CC1(CSc2ccccc2)COC2(CCC(=O)CC2)OO1.
What is the InChIKey of 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecan-9-one?
The InChIKey is IJWKYINCZFKBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-15(12-21-14-5-3-2-4-6-14)11-18-16(20-19-15)9-7-13(17)8-10-16/h2-6H,7-12H2,1H3.
What are the key properties of 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecan-9-one?
3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecan-9-one has a molecular weight of 308.40 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecan-9-one is sourced from PubChem (CID 11312870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).