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[ CAS No. 1618-26-4 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 1618-26-4
Chemical Structure| 1618-26-4
Chemical Structure| 1618-26-4
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Product Details of [ 1618-26-4 ]

CAS No. :1618-26-4 MDL No. :MFCD00008564
Formula : C3H8S2 Boiling Point : -
Linear Structure Formula :CH3SCH2SCH3 InChI Key :LOCDPORVFVOGCR-UHFFFAOYSA-N
M.W : 108.23 Pubchem ID :15380
Synonyms :

Calculated chemistry of [ 1618-26-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.72
TPSA : 50.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 1.04
Consensus Log Po/w : 1.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.4
Solubility : 4.31 mg/ml ; 0.0398 mol/l
Class : Very soluble
Log S (Ali) : -2.29
Solubility : 0.549 mg/ml ; 0.00507 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.22
Solubility : 6.6 mg/ml ; 0.061 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.84

Safety of [ 1618-26-4 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241-P242-P243-P264-P273-P280-P303+P361+P353-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P235-P501 UN#:1993
Hazard Statements:H225-H315-H319-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1618-26-4 ]

* 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.

  • Downstream synthetic route of [ 1618-26-4 ]

[ 1618-26-4 ] Synthesis Path-Downstream   1~100

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  • dimethyl-(methylsulfanyl-methyl)-sulfonium ; bromide [ No CAS ]
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YieldReaction ConditionsOperation in experiment
With dihydrogen peroxide; In acetic acid; Bis(methylsulfanyl)methane was oxidized as described (Justus Liebig Annalen der Chemie 1965, 685, 29-35) using a solution of 3 hydrogen peroxide in 4 acetic acid to give 5 bis(methylsulfonyl)methane, mp 146 C
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  • tetra-<i>S</i>-methyl-<i>S</i>,<i>S</i>'-methanediyl-bis-sulfonium; bis-tetrafluoroborate [ No CAS ]
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  • [ 20163-71-7 ]
YieldReaction ConditionsOperation in experiment
10% A solution of <strong>[1618-26-4]2,4-dithiapentane</strong> (0.98 g, 9.0 mmol) and hydrogen peroxide (1.03 g, 30%) in 1,4-dioxan (24 ml) was refluxed behind a safety shield for 0.5 h and the solvent evaporated. [0262] (B) Potassium permanganate (0.74 g, 4.7 mmol) was covered with water (4.2 ml) and tetrahydrofuran (17 ml). Crude product from part (A) was dissolved in water (7 ml) and tetrahydrofuran (28 ml) and added to the reaction mixture. The reaction mixture was stirred at ambient temperature for 1 h and filtered through a Celite filter pad. The filtered solution was added to solid sodium thiosulfate (35 g) and the mixture stirred for 0.5 h. The solid was filtered off and the organic solvent evaporated affording a wet residue. The residue was extracted with chloroform (three 100 ml aliquots). The organic layers were combined, dried (MgSO4), filtered and concentrated. The crude product was chromatographed on silica gel (70 g) employing chloroform elution (50 ml fractions). Fractions 14-16 were combined and concentrated affording clean <strong>[1618-26-4]2,4-dithiapentane</strong> 2,2-dioxide (5) (0.13 g, 0.9 mmol, 10%) as an oil. l.r. 1310, 1160 cm-1. 1H n.m.r. (60 MHz) delta2.43, s, 3H; 3.06, s, 3H; 3-85, s, 2H. m/z 140 (9%, M+), 61 (100).
  • 25
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YieldReaction ConditionsOperation in experiment
94% With dihydrogen peroxide; In acetonitrile; at 20℃; for 1h; General procedure: To a solution of sulfide (1 mmol) and 30% H2O2 (3 equivalent) in CH3CN (10 mL), catalyst I (0.189 g, 3 mol% Mo) was added and the mixture was stirred at room temperature for the time specified. Completion of the reaction was indicated by Thin Layer Chromatography (TLC) (n-hexane/ethylacetate 3.5:1) and GC. After completion of the reaction, Et2O was added and the catalyst was separated by a small magnet placed at the bottom of the flask. Finally, the excess of solvent was removed under reduced pressure to give the corresponding pure sulfoxide. Further purification was achieved by chromatography on silica gel with n-hexane/ethylacetate. All reaction products were identified by GC chromatogram, IR spectra and melting point as compared with authentic samples.
87% With dihydrogen peroxide; In water; acetonitrile; at 20℃; for 0.5h; General procedure: A mixture of benzyl phenyl sulfide (1 g, 5.0 mmol), silica vanadic acid (5 mg, 0.039 mmol of V) and H2O2 30% (6 mmol) in CH3CN (3 mL) was stirred for 10 min. After completion of the reaction, solvent was evaporated and the product was extracted with ether (2× 10 mL), dried with anhydrous Na2SO4, filtered and evaporated to afford the crude sulfoxide product. Finally, the product was purified by column chromatography using ethyl acetate/hexane (1.5:8.5) as eluent to give benzyl phenyl sulfoxide as a white solid in 93% yield.
72.5% With dihydrogen peroxide; acetic acid; EXAMPLE 25 5 ml of acetic acid was added to 1.255 g of <strong>[1618-26-4]bis(methylthio)methane</strong>, and then 1.32 ml of an aqueous solution of hydrogen peroxide (concentration: 30%) was added thereto while cooling the mixture with ice. After 2.5 hours of stirring under cooling with ice, the mixture was dried with anhydrous sodium sulfate. After concentration under reduced pressure, the mixture was separated by means of column-chromatography (silica gel, methylene chloride - ethyl acetate). Thus, 1.046 g of methyl methylthiomethyl sulfoxide was obtained. the yield was 72.5%. The product was identified with the standard substance by means of IR and TLC.
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  • (S)-4-(R)-Oxiranyl-5-(2-trimethylsilanyl-ethoxymethoxy)-pent-1-en-3-ol [ No CAS ]
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  • 2,2,2-trichloro-N-<(methylthio)methyl>acetamide [ No CAS ]
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