Home Cart 0 Sign in  
X

[ CAS No. 4917-76-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 4917-76-4
Chemical Structure| 4917-76-4
Chemical Structure| 4917-76-4
Structure of 4917-76-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 4917-76-4 ]

Related Doc. of [ 4917-76-4 ]

Alternatived Products of [ 4917-76-4 ]

Product Details of [ 4917-76-4 ]

CAS No. :4917-76-4 MDL No. :MFCD00020502
Formula : C8H10O8S Boiling Point : -
Linear Structure Formula :- InChI Key :SASYRHXVHLPMQD-UHFFFAOYSA-N
M.W : 266.23 Pubchem ID :107352
Synonyms :

Calculated chemistry of [ 4917-76-4 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 8
Num. H-bond acceptors : 8.0
Num. H-bond donors : 4.0
Molar Refractivity : 55.25
TPSA : 174.5 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.52
Log Po/w (XLOGP3) : -0.87
Log Po/w (WLOGP) : -0.42
Log Po/w (MLOGP) : -0.86
Log Po/w (SILICOS-IT) : -1.07
Consensus Log Po/w : -0.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -0.41
Solubility : 103.0 mg/ml ; 0.385 mol/l
Class : Very soluble
Log S (Ali) : -2.31
Solubility : 1.3 mg/ml ; 0.00487 mol/l
Class : Soluble
Log S (SILICOS-IT) : 1.6
Solubility : 10700.0 mg/ml ; 40.3 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.81

Safety of [ 4917-76-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4917-76-4 ]

* 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 [ 4917-76-4 ]

[ 4917-76-4 ] Synthesis Path-Downstream   1~14

  • 1
  • 3-thia-pentane-1,2,4,5-tetracarboxylic acid tetramethyl ester [ No CAS ]
  • [ 4917-76-4 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid
  • 2
  • [ 644-87-1 ]
  • [ 110-16-7 ]
  • [ 4917-76-4 ]
YieldReaction ConditionsOperation in experiment
With water
  • 3
  • [ 108-31-6 ]
  • [ 4917-76-4 ]
YieldReaction ConditionsOperation in experiment
(i) H2S, Et3N, benzene, (ii) H2O; Multistep reaction;
YieldReaction ConditionsOperation in experiment
Maleinsaeureanhydrid, H2S/NEt3;
Maleic anhydride (II), H2O, NaOH/H2O--->pressued with H2S;
YieldReaction ConditionsOperation in experiment
With sodium hydrogensulfide; water
  • 6
  • [ 4917-76-4 ]
  • [ 10025-73-7 ]
  • 2Cr(3+)*(OOCCH2CH(COO))2S(4-)*2OH(1-)*2H2O={Cr2(OOCCH2CH(COO))2S(OH)2(H2O)2} [ No CAS ]
YieldReaction ConditionsOperation in experiment
With NaOH In ethanol; water NaOH to maintain the pH between 5-6; heating the mixture for 1h at 80 ° C;; concentraiton; the precipitate was cooled, filtered, washed with water ethanol and acetone and dried in vacuo over CaCl2; elem. anal.;;
  • 7
  • [ 4917-76-4 ]
  • [ 7758-99-8 ]
  • 2Cu(2+)*(OOCCH2CH(COO))2S(4-)*4H2O={Cu2(OOCCH2CH(COO))2S(H2O)4} [ No CAS ]
YieldReaction ConditionsOperation in experiment
With NaOH In ethanol; water NaOH to maintain the pH between 5-6; heating the mixture for 0.5h at 80 ° C;; concentraiton; the precipitate was cooled, filtered, washed with water ethanol and acetone and dried in vacuo over CaCl2; elem. anal.;;
  • 8
  • [ 4917-76-4 ]
  • [ 7646-79-9 ]
  • 2Co(2+)*(OOCCH2CH(COO))2S(4-)*6H2O={Co2(OOCCH2CH(COO))2S(H2O)6} [ No CAS ]
YieldReaction ConditionsOperation in experiment
With NaOH In ethanol; water refluxing on a water bath; NaOH to maintain the pH between 5-6; 2h,; concentraiton; the precipitate was cooled, filtered, washed with water ethanol and acetone and dried in vacuo over CaCl2; elem. anal.;;
  • 9
  • [ 4917-76-4 ]
  • nickel dichloride [ No CAS ]
  • 2Ni(2+)*(OOCCH2CH(COO))2S(4-)*6H2O={Ni2(OOCCH2CH(COO))2S(H2O)6} [ No CAS ]
YieldReaction ConditionsOperation in experiment
With NaOH In ethanol; water refluxing on a water bath; NaOH to maintain the pH between 5-6; 2h,; concentraiton; the precipitate was cooled, filtered, washed with water ethanol and acetone and dried in vacuo over CaCl2; elem. anal.;;
  • 10
  • [ 20816-12-0 ]
  • [ 4917-76-4 ]
  • 4Na(1+)*2OsO2(2+)*(C8H6O8S)(4-)*4OH(1-)*5H2O=Na4[(OsO2)2(C8H6O8S)(OH)4]*5H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water addn. of the Os acid to ligand, maintaining pH at 8-10; concn.; refrigeration for 2ds, pptn.; filtration; washing with ethanol, acetoneand ether; drying in vac. over CaCl2; elem. anal.;
  • 11
  • [ 4917-76-4 ]
  • platinum(4+) [ No CAS ]
  • 2Pt(4+)*4Cl(1-)*(C8H6O8S)(4-)=Pt2(C8H6O8S)Cl4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water addn. of the metal chloride to the acid, maintaining pH at 8-10; concn.; refrigeration for 2ds, pptn.; filtration; washing with ethanol, acetoneand ether; drying in vac. over CaCl2; elem. anal.;
  • 12
  • [ 4917-76-4 ]
  • palladium dichloride [ No CAS ]
  • 2Pd(2+)*(C8H6O8S)(4-)*H2O=Pd2(C8H6O8S)*H2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water addn. of the metal chloride to the acid, mixture is heated on steam-bath for 2 h at pH 8-10 and concentrated; cooling, pptn. with excess of acetone, filtered, washed with EtOH, acetone and ether and dried in vacuum over CaCl2, elem. anal.;
  • 13
  • 3Na(1+)*C9H3FeN6O5S(3-) [ No CAS ]
  • [ 4917-76-4 ]
  • 14
  • [ 644-87-1 ]
  • [ 4917-76-4 ]
YieldReaction ConditionsOperation in experiment
98% With dihydrogen peroxide In ethanol; water at 20℃; for 0.0833333h; Green chemistry; General procedure for the oxidative coupling of thiols General procedure: Fe3O4-AMPD-Cu (0.005 g), thiol (1 mmol) and H2O2 (0.4 mL) were charged into a round-bottomed flask containing ethanol (2 mL) and stirred at room temperature for the appropriate time. After completion of reaction, the catalyst was magnetically separated. The residue was extracted with ethyl acetate and the extract was dried over anhydrous Na2SO4 to give the pure disulfide
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 4917-76-4 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 99-68-3

[ 99-68-3 ]

2-((Carboxymethyl)thio)succinic acid

Similarity: 1.00

Chemical Structure| 60745-27-9

[ 60745-27-9 ]

2-(Decylthio)succinic acid

Similarity: 0.97

Chemical Structure| 85927-34-0

[ 85927-34-0 ]

2-(Octadecylthio)succinic acid

Similarity: 0.97

Chemical Structure| 6188-77-8

[ 6188-77-8 ]

2-(Octylthio)succinic acid

Similarity: 0.97

Chemical Structure| 5413-66-1

[ 5413-66-1 ]

2-(Pentylthio)succinic acid

Similarity: 0.97

Carboxylic Acids

Chemical Structure| 99-68-3

[ 99-68-3 ]

2-((Carboxymethyl)thio)succinic acid

Similarity: 1.00

Chemical Structure| 60745-27-9

[ 60745-27-9 ]

2-(Decylthio)succinic acid

Similarity: 0.97

Chemical Structure| 85927-34-0

[ 85927-34-0 ]

2-(Octadecylthio)succinic acid

Similarity: 0.97

Chemical Structure| 6188-77-8

[ 6188-77-8 ]

2-(Octylthio)succinic acid

Similarity: 0.97

Chemical Structure| 5413-66-1

[ 5413-66-1 ]

2-(Pentylthio)succinic acid

Similarity: 0.97

Sulfides

Chemical Structure| 99-68-3

[ 99-68-3 ]

2-((Carboxymethyl)thio)succinic acid

Similarity: 1.00

Chemical Structure| 60745-27-9

[ 60745-27-9 ]

2-(Decylthio)succinic acid

Similarity: 0.97

Chemical Structure| 85927-34-0

[ 85927-34-0 ]

2-(Octadecylthio)succinic acid

Similarity: 0.97

Chemical Structure| 6188-77-8

[ 6188-77-8 ]

2-(Octylthio)succinic acid

Similarity: 0.97

Chemical Structure| 5413-66-1

[ 5413-66-1 ]

2-(Pentylthio)succinic acid

Similarity: 0.97