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Dimethyl sulfone

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high

General Information

Common Name: Dimethyl sulfone
IUPAC Name: methylsulfonylmethane
Molecular Formula: C2H6O2S
SMILES: CS(=O)(=O)C
Inchi: 1S/C2H6O2S/c1-5(2,3)4/h1-2H3
Inchi Key: HHVIBTZHLRERCL-UHFFFAOYSA-N
Cas No: 67-71-0

Functional Group

Sulfides

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 6213
Zinc: ZINC4658606
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 94.13
Mass (g/mol) 94.009
Molar Refractivity 20.69
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings
TPSA 42.52
Hetero Atoms 3
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) 106.00 to 109.00
Boiling Point (°C@760.00mm Hg) 237.00 to 239.00
Vapor Pressure (mmHg@25.00 °C) 0.057
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -0.339
iLOGP 0.60
XLOGP3 -0.40
WLOGP 0.74
MLOGP -0.59
ESOL Log S -0.17
ESOL Solubility (mg/ml) 63.4
ESOL Solubility (mol/l) 0.674
ESOL Class: esol_class Very soluble
Ali Log S -0.03
Ali Solubility (mg/ml) 88
Ali Solubility (mol/l) 0.94
Ali Class Very soluble
Silicos-IT LogSw -0.49
Silicos-IT Solubility (mg/ml) 30.5
Silicos-IT Solubility (mol/l) 0.32
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.16
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.266
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.469
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0