5-[[1,1-difluoro-2-methyl-2-(trioxidanylsulfanyl)propoxy]methyl]adamantan-2-one

C15H22F2O5S — CID 170110105

IUPAC5-[[1,1-difluoro-2-methyl-2-(trioxidanylsulfanyl)propoxy]methyl]adamantan-2-one
SMILESCC(C)(SOOO)C(F)(F)OCC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C15H22F2O5S/c1-13(2,23-22-21-19)15(16,17)20-8-14-5-9-3-10(6-14)12(18)11(4-9)7-14/h9-11,19H,3-8H2,1-2H3
InChIKeyZPXCIDATBYDFGN-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.84
Rot. Bonds7

About 5-[[1,1-difluoro-2-methyl-2-(trioxidanylsulfanyl)propoxy]methyl]adamantan-2-one

5-[[1,1-difluoro-2-methyl-2-(trioxidanylsulfanyl)propoxy]methyl]adamantan-2-one (PubChem CID 170110105) has the molecular formula C15H22F2O5S and a molecular weight of 352.40 g/mol. Its IUPAC name is 5-[[1,1-difluoro-2-methyl-2-(trioxidanylsulfanyl)propoxy]methyl]adamantan-2-one.

Molecular Properties

Compound Name5-[[1,1-difluoro-2-methyl-2-(trioxidanylsulfanyl)propoxy]methyl]adamantan-2-one
PubChem CID170110105
Molecular FormulaC15H22F2O5S
Molecular Weight352.40 g/mol
Exact Mass352.12
IUPAC Name5-[[1,1-difluoro-2-methyl-2-(trioxidanylsulfanyl)propoxy]methyl]adamantan-2-one
SMILESCC(C)(SOOO)C(F)(F)OCC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C15H22F2O5S/c1-13(2,23-22-21-19)15(16,17)20-8-14-5-9-3-10(6-14)12(18)11(4-9)7-14/h9-11,19H,3-8H2,1-2H3
InChIKeyZPXCIDATBYDFGN-UHFFFAOYSA-N
XLogP3.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate
CID 59344314
2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate
CID 138600715
1-adamantylmethyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate
CID 140513493
5-(2-hydroperoxyethyl)adamantan-2-one
CID 89082879
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
N,N-bis(1-adamantylmethyl)-2-methyl-2-(trioxidanylsulfanyl)propanamide
CID 59349917
bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium
CID 161317939
(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate
CID 158030703
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxo-1-adamantyl)methoxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate
CID 170121209
[1'-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate
CID 163529629
1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid
CID 129190188

Frequently Asked Questions

What is the IUPAC name of 5-[[1,1-difluoro-2-methyl-2-(trioxidanylsulfanyl)propoxy]methyl]adamantan-2-one?
The IUPAC name of 5-[[1,1-difluoro-2-methyl-2-(trioxidanylsulfanyl)propoxy]methyl]adamantan-2-one (CID 170110105) is 5-[[1,1-difluoro-2-methyl-2-(trioxidanylsulfanyl)propoxy]methyl]adamantan-2-one.
What is the SMILES notation for 5-[[1,1-difluoro-2-methyl-2-(trioxidanylsulfanyl)propoxy]methyl]adamantan-2-one?
The canonical SMILES for 5-[[1,1-difluoro-2-methyl-2-(trioxidanylsulfanyl)propoxy]methyl]adamantan-2-one is CC(C)(SOOO)C(F)(F)OCC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of 5-[[1,1-difluoro-2-methyl-2-(trioxidanylsulfanyl)propoxy]methyl]adamantan-2-one?
The InChIKey is ZPXCIDATBYDFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O5S/c1-13(2,23-22-21-19)15(16,17)20-8-14-5-9-3-10(6-14)12(18)11(4-9)7-14/h9-11,19H,3-8H2,1-2H3.
What are the key properties of 5-[[1,1-difluoro-2-methyl-2-(trioxidanylsulfanyl)propoxy]methyl]adamantan-2-one?
5-[[1,1-difluoro-2-methyl-2-(trioxidanylsulfanyl)propoxy]methyl]adamantan-2-one has a molecular weight of 352.40 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1,1-difluoro-2-methyl-2-(trioxidanylsulfanyl)propoxy]methyl]adamantan-2-one is sourced from PubChem (CID 170110105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).