S-Methyl methanethiosulfonate
| Common Name: |
S-Methyl methanethiosulfonate |
| IUPAC Name: |
methylsulfonylsulfanylmethane |
| Molecular Formula: |
C2H6O2S2 |
| SMILES: |
CSS(=O)(=O)C |
| Inchi: |
1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3 |
| Inchi Key: |
XYONNSVDNIRXKZ-UHFFFAOYSA-N |
| Cas No: |
2949-92-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
126.20 |
| Mass (g/mol) |
125.981 |
| Molar Refractivity |
28.28 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
1 |
| Rings |
|
| TPSA |
67.82 |
| Hetero Atoms |
4 |
| Heavy Atoms |
6 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
266.00 to 267.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.014 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
0.309 |
| iLOGP |
0.00 |
| XLOGP3 |
0.04 |
| WLOGP |
1.39 |
| MLOGP |
-0.59 |
| ESOL Log S |
-0.58 |
| ESOL Solubility (mg/ml) |
33.1 |
| ESOL Solubility (mol/l) |
0.262 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.02 |
| Ali Solubility (mg/ml) |
12.1 |
| Ali Solubility (mol/l) |
0.1 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.65 |
| Silicos-IT Solubility (mg/ml) |
28.3 |
| Silicos-IT Solubility (mol/l) |
0.22 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.04 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.364 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.764 |
| Carcinogenicity (Binary) |
1 |
| 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 |
