dimethyl-(2,3,5,5-tetramethyl-4-oxohexan-2-yl)oxysulfanium

C12H25O2S+ — CID 85305143

IUPACdimethyl-(2,3,5,5-tetramethyl-4-oxohexan-2-yl)oxysulfanium
SMILESCC(C(=O)C(C)(C)C)C(C)(C)O[S+](C)C
InChIInChI=1S/C12H25O2S/c1-9(10(13)11(2,3)4)12(5,6)14-15(7)8/h9H,1-8H3/q+1
InChIKeyGROXRTFSTXHLKG-UHFFFAOYSA-N
MW233.40 g/mol
LogP2.83
Rot. Bonds4

About dimethyl-(2,3,5,5-tetramethyl-4-oxohexan-2-yl)oxysulfanium

dimethyl-(2,3,5,5-tetramethyl-4-oxohexan-2-yl)oxysulfanium (PubChem CID 85305143) has the molecular formula C12H25O2S+ and a molecular weight of 233.40 g/mol. Its IUPAC name is dimethyl-(2,3,5,5-tetramethyl-4-oxohexan-2-yl)oxysulfanium.

Molecular Properties

Compound Namedimethyl-(2,3,5,5-tetramethyl-4-oxohexan-2-yl)oxysulfanium
PubChem CID85305143
Molecular FormulaC12H25O2S+
Molecular Weight233.40 g/mol
Exact Mass233.16
IUPAC Namedimethyl-(2,3,5,5-tetramethyl-4-oxohexan-2-yl)oxysulfanium
SMILESCC(C(=O)C(C)(C)C)C(C)(C)O[S+](C)C
InChIInChI=1S/C12H25O2S/c1-9(10(13)11(2,3)4)12(5,6)14-15(7)8/h9H,1-8H3/q+1
InChIKeyGROXRTFSTXHLKG-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze dimethyl-(2,3,5,5-tetramethyl-4-oxohexan-2-yl)oxysulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,4,5,5-pentamethylhexan-3-one;2,2,5,5-tetramethylhexane-3,4-dione
CID 161494050
2,2,4,4,5,7,7-heptamethyloctane-3,6-dione
CID 175618995
methyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate
CID 76752084
4-ethoxy-2,2-dimethylpentan-3-one
CID 64540696
(4,4-dimethyl-3-oxopentan-2-yl) 2-methoxyacetate
CID 126705697
5-(4,4-dimethyl-3-oxopentan-2-yl)oxy-4,4,5-trimethyl-2-[(2-methylpropan-2-yl)oxy]hexan-3-one
CID 123158009
(4,4-dimethyl-3-oxopentan-2-yl)-dimethylazanium
CID 163999676
methane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one
CID 159361320
propan-2-yl 2,2-dimethylpropaneperoxoate
CID 54308386
(4S)-2,2-dimethyl-4-(methylamino)pentan-3-one;sulfane
CID 160564575
(2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate
CID 10466915
platinum(4+);tetrakis(2,4,4-trimethyl-3-oxopentanoate)
CID 174049170

Frequently Asked Questions

What is the IUPAC name of dimethyl-(2,3,5,5-tetramethyl-4-oxohexan-2-yl)oxysulfanium?
The IUPAC name of dimethyl-(2,3,5,5-tetramethyl-4-oxohexan-2-yl)oxysulfanium (CID 85305143) is dimethyl-(2,3,5,5-tetramethyl-4-oxohexan-2-yl)oxysulfanium.
What is the SMILES notation for dimethyl-(2,3,5,5-tetramethyl-4-oxohexan-2-yl)oxysulfanium?
The canonical SMILES for dimethyl-(2,3,5,5-tetramethyl-4-oxohexan-2-yl)oxysulfanium is CC(C(=O)C(C)(C)C)C(C)(C)O[S+](C)C.
What is the InChIKey of dimethyl-(2,3,5,5-tetramethyl-4-oxohexan-2-yl)oxysulfanium?
The InChIKey is GROXRTFSTXHLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O2S/c1-9(10(13)11(2,3)4)12(5,6)14-15(7)8/h9H,1-8H3/q+1.
What are the key properties of dimethyl-(2,3,5,5-tetramethyl-4-oxohexan-2-yl)oxysulfanium?
dimethyl-(2,3,5,5-tetramethyl-4-oxohexan-2-yl)oxysulfanium has a molecular weight of 233.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2,3,5,5-tetramethyl-4-oxohexan-2-yl)oxysulfanium is sourced from PubChem (CID 85305143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).