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CAS No. : | 461642-78-4 | MDL No. : | MFCD10698871 |
Formula : | C17H32O2S3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DZFGVGDQHQHOKZ-UHFFFAOYSA-N |
M.W : | 364.63 | Pubchem ID : | 11473994 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.88 |
Num. rotatable bonds : | 15 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 108.62 |
TPSA : | 119.99 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -2.87 cm/s |
Log Po/w (iLOGP) : | 4.38 |
Log Po/w (XLOGP3) : | 7.97 |
Log Po/w (WLOGP) : | 6.52 |
Log Po/w (MLOGP) : | 4.33 |
Log Po/w (SILICOS-IT) : | 6.71 |
Consensus Log Po/w : | 5.98 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -6.13 |
Solubility : | 0.000269 mg/ml ; 0.000000738 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -10.34 |
Solubility : | 0.0000000166 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
Log S (SILICOS-IT) : | -5.24 |
Solubility : | 0.0021 mg/ml ; 0.00000575 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.89 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | Stage #1: With sodium hydroxide; Aliquat 336 In water for 0.333333 h; Stage #2: With sodium hydroxide In water at 15 - 20℃; Stage #3: With hydrogenchloride In water |
Dodecylmercaptan (0.1 mole), and Aliquot 336 (0.004 mole) was dissolved in 48 g acetone. 50percent sodium hydroxide solution (0.105 mole) was added, followed by dropwise addition of carbon disufide (0-1 mole) in 10 g acetone solution. The media turned from colorless to yellow. After 20 min., chloroform (0.15 mole) was added followed by dropwise addition of 50percent NaOH (0.5 mole) and 5 g NaOH beads. The rxn was stirred at 15-20o C. overnight, filtered and the sol. was rinsed with acetone. The acetone layer was concentrated to dryness. The mass was dissolved in water, acidified with concentrated HCl to precipitate the product, rinsed with water to collect the yellow solid. The solid was dissolved in 350 ml hexanes. The solution was dried over magnesium sulfate and filtered. The organic solution was cooled to precipitate the product as yellow flakes. Yield is 85percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
43% | Stage #1: With potassium phosphate In acetone for 0.166667 h; Stage #2: for 0.166667 h; Stage #3: at 20℃; for 13 h; Inert atmosphere |
2-(Dodecylthiocarbonothioylthio)-2-methylpropanoic acid wassynthesized and purified by a literature method[16]. In a 300-mLthree-necked flask, tripotassium phosphate (4.61 g, 21.7 mmol)and 1-dodecanethiol (6.00 g, 29.7 mmol) were dissolved in acetone(90 mL) and stirred for 10 min. Carbon disulfide (6.18 g, 81.3 mmol)was added and the solution was stirred for 10 min 2-Bromoisobutyric acid (4.50 g, 27.0 mmol) was added and the system was stirred for 13 h at room temperature under a nitrogenflow.The reaction mixture was extracted into dichloromethane from 1 Mhydrochloric acid and washed with water and brine. A bright yellow solid was collected by evaporation and 4.28 g (yield: 43percent) of the final solid product was obtained after silica gel column chromatography using a 1: 4 mixture of ethyl acetate and hexane. |
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