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[ CAS No. 461642-78-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 461642-78-4
Chemical Structure| 461642-78-4
Chemical Structure| 461642-78-4
Structure of 461642-78-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 461642-78-4 ]

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 :

Calculated chemistry of [ 461642-78-4 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.89

Safety of [ 461642-78-4 ]

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:

Application In Synthesis of [ 461642-78-4 ]

* 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.

  • Upstream synthesis route of [ 461642-78-4 ]
  • Downstream synthetic route of [ 461642-78-4 ]

[ 461642-78-4 ] Synthesis Path-Upstream   1~7

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YieldReaction ConditionsOperation 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.
Reference: [1] Patent: US2004/73056, 2004, A1, . Location in patent: Page 21
[2] Journal of Polymer Science, Part A: Polymer Chemistry, 2010, vol. 48, # 16, p. 3573 - 3586
[3] Chemical Communications, 2014, vol. 50, # 68, p. 9722 - 9724
[4] Soft Matter, 2011, vol. 7, # 22, p. 10763 - 10772
[5] Macromolecules, 2012, vol. 45, # 12, p. 4966 - 4977
[6] RSC Advances, 2015, vol. 5, # 29, p. 22638 - 22646
  • 2
  • [ 75-15-0 ]
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  • [ 112-55-0 ]
  • [ 461642-78-4 ]
YieldReaction ConditionsOperation 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.
Reference: [1] Chemical Communications, 2018, vol. 54, # 56, p. 7838 - 7841
[2] Journal of Polymer Science, Part A: Polymer Chemistry, 2017, vol. 55, # 23, p. 3908 - 3917
[3] Polymer, 2015, vol. 70, p. 307 - 314
[4] Angewandte Chemie - International Edition, 2018, vol. 57, # 30, p. 9430 - 9433[5] Angew. Chem., 2018, vol. 130, p. 9574 - 9577,4
[6] Chemical Communications, 2013, vol. 49, # 39, p. 4223 - 4225
[7] Chemical Communications, 2013, vol. 49, # 98, p. 11521 - 11523
  • 3
  • [ 75-15-0 ]
  • [ 67-64-1 ]
  • [ 112-55-0 ]
  • [ 461642-78-4 ]
Reference: [1] Journal of Materials Chemistry B, 2015, vol. 3, # 42, p. 8268 - 8278
[2] Biomacromolecules, 2013, vol. 14, # 5, p. 1434 - 1443
[3] RSC Advances, 2014, vol. 4, # 59, p. 31428 - 31442
  • 4
  • [ 75-15-0 ]
  • [ 67-66-3 ]
  • [ 67-64-1 ]
  • [ 112-55-0 ]
  • [ 1608-90-8 ]
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Reference: [1] Chemical Communications, 2005, # 26, p. 3259 - 3261
[2] Biomacromolecules, 2014, vol. 15, # 6, p. 1992 - 2003
  • 5
  • [ 75-15-0 ]
  • [ 67-66-3 ]
  • [ 112-55-0 ]
  • [ 461642-78-4 ]
Reference: [1] Macromolecules, 2014, vol. 47, # 22, p. 8018 - 8025
  • 6
  • [ 75-15-0 ]
  • [ 74-87-3 ]
  • [ 67-64-1 ]
  • [ 112-55-0 ]
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Reference: [1] Acta Crystallographica Section C: Crystal Structure Communications, 2010, vol. 66, # 12, p. o627-o630
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  • [ 92919-24-9 ]
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Reference: [1] Chemical Communications, 2008, # 35, p. 4183 - 4185
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