Metabolite Dimethyl sulfone

Name

Dimethyl sulfone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 94.133
Monoisotopic: 94.008850126

Chemical Formula

C₂H₆O₂S

InChI Key

HHVIBTZHLRERCL-UHFFFAOYSA-N

InChI

InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3

IUPAC Name

methanesulfonylmethane

SMILES

CS(C)(=O)=O

Reactions

Dimethyl sulfoxide

Dimethyl sulfone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-002f-9000000000-3e72edc8bd8e168298a0
MS/MS Spectrum - Quattro_QQQ 10V, Positive	LC-MS/MS	splash10-0002-9000000000-9896ec507f104ada81f3
MS/MS Spectrum - Quattro_QQQ 25V, Positive	LC-MS/MS	splash10-014i-9000000000-aad0ad2e46e9a93df295
MS/MS Spectrum - Quattro_QQQ 40V, Positive	LC-MS/MS	splash10-014i-9000000000-8cb5ee5ae152833c1e84
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-949fe1174de58b86105e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-9000000000-4e14b8e9e9fa09c40de9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-7420c0e785acf6627087
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bt9-9000000000-0eed4f334b6da708c5a3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-e68dcdc8c50372437a6a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-5bba485552f92e79e098
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-949fe1174de58b86105e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-7420c0e785acf6627087
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-9000000000-4e14b8e9e9fa09c40de9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-e68dcdc8c50372437a6a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bt9-9000000000-0eed4f334b6da708c5a3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-5bba485552f92e79e098
1H NMR Spectrum	1D NMR	Not Applicable
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	106.9198157	predicted	DarkChem Lite v0.1.0
[M-H]-	106.9157157	predicted	DarkChem Lite v0.1.0
[M-H]-	106.9206157	predicted	DarkChem Lite v0.1.0
[M-H]-	106.9079157	predicted	DarkChem Lite v0.1.0
[M-H]-	123.98776	predicted	DeepCCS 1.0 (2019)
[M-H]-	106.9198157	predicted	DarkChem Lite v0.1.0
[M-H]-	106.9157157	predicted	DarkChem Lite v0.1.0
[M-H]-	106.9206157	predicted	DarkChem Lite v0.1.0
[M-H]-	106.9079157	predicted	DarkChem Lite v0.1.0
[M-H]-	123.98776	predicted	DeepCCS 1.0 (2019)
[M+H]+	108.2282157	predicted	DarkChem Lite v0.1.0
[M+H]+	108.2922157	predicted	DarkChem Lite v0.1.0
[M+H]+	108.1483157	predicted	DarkChem Lite v0.1.0
[M+H]+	108.2046157	predicted	DarkChem Lite v0.1.0
[M+H]+	126.785225	predicted	DeepCCS 1.0 (2019)
[M+H]+	108.2282157	predicted	DarkChem Lite v0.1.0
[M+H]+	108.2922157	predicted	DarkChem Lite v0.1.0
[M+H]+	108.1483157	predicted	DarkChem Lite v0.1.0
[M+H]+	108.2046157	predicted	DarkChem Lite v0.1.0
[M+H]+	126.785225	predicted	DeepCCS 1.0 (2019)
[M+Na]+	107.1897157	predicted	DarkChem Lite v0.1.0
[M+Na]+	107.1648157	predicted	DarkChem Lite v0.1.0
[M+Na]+	107.2579157	predicted	DarkChem Lite v0.1.0
[M+Na]+	107.2799157	predicted	DarkChem Lite v0.1.0
[M+Na]+	134.91058	predicted	DeepCCS 1.0 (2019)
[M+Na]+	107.1897157	predicted	DarkChem Lite v0.1.0
[M+Na]+	107.1648157	predicted	DarkChem Lite v0.1.0
[M+Na]+	107.2579157	predicted	DarkChem Lite v0.1.0
[M+Na]+	107.2799157	predicted	DarkChem Lite v0.1.0
[M+Na]+	134.91058	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0004983
KEGG Compound: C11142
ChemSpider: 5978
BindingDB: 50026473
ChEBI: 9349
ChEMBL: CHEMBL25028
ZINC: ZINC000004658606
Wikipedia: Methylsulfonylmethane

Predicted Properties

Property	Value	Source
Water Solubility	55.8 mg/mL	ALOGPS
logP	-0.95	ALOGPS
logP	-1.3	Chemaxon
logS	-0.23	ALOGPS
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	0	Chemaxon
Polar Surface Area	34.14 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	20.53 m³·mol^-1	Chemaxon
Polarizability	8.6 Å³	Chemaxon
Number of Rings	0	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Dimethyl sulfone

Structure for Dimethyl sulfone

Collision Cross Sections (CCS)