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Dimethyl sulfone
- Family: Animalia - Bovidae
- Kingdom: Animalia
-
Class: Sulphone
- Subclass: Dimethyl Sulfone
| Canonical Smiles | CS(=O)(=O)C |
|---|---|
| InChI | InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 |
| InChIKey | HHVIBTZHLRERCL-UHFFFAOYSA-N |
| Formula | C2H6O2S |
| HBA | 2 |
| HBD | 0 |
| MW | 94.14 |
| Rotatable Bonds | 0 |
| TPSA | 34.14 |
| LogP | -0.34 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 5 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 94.01 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Bos indicus | Bovidae | Animalia | 9915 |
Showing of synonyms
Dimethyl sulfone
Methyl sulfone
Methylsulfonylmethane
DIMETHYLSULFONE
Dimethyl sulphone
Methane, sulfonylbis-
Sulfonyldimethane
(methylsulfonyl)methane
Methylsulfonyl methane
METHANESULFONYLMETHANE
DMSO2
NSC 63345
CCRIS 2938
Methyl sulphone
Lignisul MSM
UNII-9H4PO4Z4FT
EINECS 200-665-9
Sulfonylbis-methane
9H4PO4Z4FT
Opti MSM
Sulfone, dimethyl-
Methane, 1,1'-sulfonylbis-
DTXSID4043937
AI3-25306
METHOSULFONYLMETHANE
NSC-63345
DIMETHYL SULFONE [MI]
DTXCID2023937
DIMETHYL SULFONE [MART.]
NSC63345
METHYLSULFONYLMETHANE [VANDF]
METHYLSULFONYLMETHANE [USP-RS]
METHYLSULFONYLMETHANE [WHO-DD]
MYTHYLSULFONYLMETHANE (MSM) [VANDF]
Perdeuterodimethyl sulfone
Methyl sulfonmethane
DIMETHYL SULFOXIDE IMPURITY A [EP IMPURITY]
DIMETHYL SULFONE (MART.)
METHYLSULFONYLMETHANE (USP-RS)
DIMETHYL SULFOXIDE IMPURITY A (EP IMPURITY)
Sulphonyldimethane
Methane, sulfonylbis
Methylsulphonylmethane
MSM2000 Premium
1,1'Sulfonylbismethane
Methane, 1,1'sulfonylbis
DPHEAL SUL 16 HOT
DIMETHYL SULFONE [INCI]
MYTHYLSULFONYLMETHANE (MSM)
Hhvibtzhlrercl-uhfffaoysa-n
Inchi=1/c2h6o2s/c1-5(2,3)4/h1-2h
67-71-0
Sulfonylbismethane
Sulphonylbismethane
METHYL SULFONYL METHANE
CHEMBL25028
CHEBI:9349
Methylsulfone
MFCD00007566
Dimethylsulfon
Dimethylsulphone
Methy sulfone
(methanesulfonyl)methane
(methylsulphonyl)methane
Dimethyl sulfone, 98%
MolMap_000019
Dimethyl sulfone (Standard)
SPECTRUM1505358
HY-Y1314R
HY-Y1314
Tox21_303712
BDBM50026473
AKOS015897615
CCG-214558
DB14090
FM11048
CAS-67-71-0
NCGC00095990-01
NCGC00357027-01
DB-050533
CS-0017786
M0509
M1239
MSM
NS00006500
EN300-79559
D70240
A835859
Q423842
F0001-1776
Z417007936
Dimethyl sulfone, Standard for quantitative NMR, TraceCERT(R)
Methylsulfonylmethane, United States Pharmacopeia (USP) Reference Standard
Methylsulfonylmethane, Pharmaceutical Secondary Standard
Certified Reference Material
XZ5
Pubchem:
6213
Cas:
67-71-0
Gnps:
CCMSLIB00000426109
Zinc:
ZINC000004658606
Kegg Ligand:
C11142
Chebi:
9349
Nmrshiftdb2:
10016696
Chembl:
CHEMBL25028
Comptox:
DTXSID4043937
Drugbank:
DB14090
Pdb Ligand:
XZ5
Bindingdb:
50026473
CPRiL:
7111
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.9
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -8.240
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -6.51
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- -3.240
- Plasma Protein Binding
- 74.31
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.760
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.220
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 20.670
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.510
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 1.020
- Rat (Acute)
- 1.330
- Rat (Chronic Oral)
- -1.630
- Fathead Minnow
- 2.970
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 245.510
- Hydration Free Energy
- -10.030
- Log(D) at pH=7.4
- -106.280
- Log(P)
- -1.45
- Log S
- -0.15
- Log(Vapor Pressure)
- 0.07
- Melting Point
- 116.51
- pKa Acid
- 9.52
- pKa Basic
- 4.17
No predicted protein targets found for this compound.